Ag3P6H12N3O19

High-Entropy Materials HEA

MP-ID: mp-695967 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ag3P6H12N3O19

MP-ID

mp-695967

Elements

Sites

Density

2.9930

g/cm³

Volume

962.66

Å³

Cell a

10.0338

Cell b

10.0338

Cell c

10.0338

α Angle

99.56

β Angle

99.56

γ Angle

99.56

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.12	9.6965	12.9	(1,0,0)
11.55	7.6614	67.4	(1,0,-1)
14.14	6.2614	16.9	(1,1,0)
14.74	6.0114	49.8	(1,1,-1)
18.30	4.8482	23.3	(2,0,0)
18.74	4.7345	2.4	(1,1,1)
18.76	4.7293	100.0	(2,0,-1)
21.69	4.0968	14.1	(2,1,-1)
22.07	4.0275	73.4	(2,1,0)
23.22	3.8307	23.2	(2,0,-2)
24.99	3.5627	9.1	(2,1,-2)
25.98	3.4302	27.8	(2,1,1)
27.29	3.2677	53.8	(3,0,-1)
27.60	3.2322	4.8	(2,2,-1)
28.51	3.1307	4.0	(2,2,0)
29.72	3.0057	10.6	(2,2,-2)
29.72	3.0057	21.3	(2,-2,2)
30.01	2.9780	52.5	(3,1,-1)
30.02	2.9767	31.4	(3,0,-2)
30.85	2.8981	34.2	(3,1,0)
30.88	2.8957	57.6	(3,-1,-2)
31.99	2.7981	4.2	(3,1,-2)
34.34	2.6114	2.0	(3,1,1)
34.38	2.6088	9.7	(2,2,-3)

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Energy Properties

Formation Energy/atom

-1.55358

eV/atom

Energy/atom

-6.22311

eV/atom

Energy above Hull

0.1217

eV/atom

Uncorrected Energy

-5.9196

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0952

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.442

Element Family

Metalloid-Nonmetal

Solute Fraction

0.558

Interstitial Fraction

0.209

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3353

J/mol·K

Ω Parameter

1.0203

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.616%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6245

smaller = more stable mixing

VEC

3.860

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8471

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabqock aaacxmpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-695967

Reference Citation

The crystal structure and related material properties of Ag3P6H12N3O19 were obtained from the Materials Project database (MP-ID: mp-695967, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ag3P6H12N3O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03379312
_cell_length_b   10.03379312
_cell_length_c   10.03379298
_cell_angle_alpha   99.55708391
_cell_angle_beta   99.55708391
_cell_angle_gamma   99.55707851
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3P6H12N3O19
_chemical_formula_sum   'Ag6 P12 H24 N6 O38'
_cell_volume   962.66201336
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ag  Ag0  1  0.53315800  0.19148400  0.98925200  1.0
  Ag  Ag1  1  0.19148400  0.98925200  0.53315800  1.0
  Ag  Ag2  1  0.98925200  0.53315800  0.19148400  1.0
  Ag  Ag3  1  0.46684200  0.80851600  0.01074800  1.0
  Ag  Ag4  1  0.80851600  0.01074800  0.46684200  1.0
  Ag  Ag5  1  0.01074800  0.46684200  0.80851600  1.0
  P  P6  1  0.57565200  0.69112500  0.33344800  1.0
  P  P7  1  0.69112500  0.33344800  0.57565200  1.0
  P  P8  1  0.33344800  0.57565200  0.69112500  1.0
  P  P9  1  0.42434800  0.30887500  0.66655200  1.0
  P  P10  1  0.30887500  0.66655200  0.42434800  1.0
  P  P11  1  0.66655200  0.42434800  0.30887500  1.0
  P  P12  1  0.88421000  0.23646300  0.97886500  1.0
  P  P13  1  0.23646300  0.97886500  0.88421000  1.0
  P  P14  1  0.97886500  0.88421000  0.23646300  1.0
  P  P15  1  0.11579000  0.76353700  0.02113500  1.0
  P  P16  1  0.76353700  0.02113500  0.11579000  1.0
  P  P17  1  0.02113500  0.11579000  0.76353700  1.0
  H  H18  1  0.57919300  0.89050000  0.61298200  1.0
  H  H19  1  0.89050000  0.61298200  0.57919300  1.0
  H  H20  1  0.61298200  0.57919300  0.89050000  1.0
  H  H21  1  0.42080700  0.10950000  0.38701800  1.0
  H  H22  1  0.10950000  0.38701800  0.42080700  1.0
  H  H23  1  0.38701800  0.42080700  0.10950000  1.0
  H  H24  1  0.38741200  0.03547500  0.21652000  1.0
  H  H25  1  0.03547500  0.21652000  0.38741200  1.0
  H  H26  1  0.21652000  0.38741200  0.03547500  1.0
  H  H27  1  0.61258800  0.96452500  0.78348000  1.0
  H  H28  1  0.96452500  0.78348000  0.61258800  1.0
  H  H29  1  0.78348000  0.61258800  0.96452500  1.0
  H  H30  1  0.34042000  0.39255600  0.93670100  1.0
  H  H31  1  0.39255600  0.93670100  0.34042000  1.0
  H  H32  1  0.93670100  0.34042000  0.39255600  1.0
  H  H33  1  0.65958000  0.60744400  0.06329900  1.0
  H  H34  1  0.60744400  0.06329900  0.65958000  1.0
  H  H35  1  0.06329900  0.65958000  0.60744400  1.0
  H  H36  1  0.46082800  0.96422900  0.68424500  1.0
  H  H37  1  0.96422900  0.68424500  0.46082800  1.0
  H  H38  1  0.68424500  0.46082800  0.96422900  1.0
  H  H39  1  0.53917200  0.03577100  0.31575500  1.0
  H  H40  1  0.03577100  0.31575500  0.53917200  1.0
  H  H41  1  0.31575500  0.53917200  0.03577100  1.0
  N  N42  1  0.56481000  0.97082400  0.68560500  1.0
  N  N43  1  0.97082400  0.68560500  0.56481000  1.0
  N  N44  1  0.68560500  0.56481000  0.97082400  1.0
  N  N45  1  0.43519000  0.02917600  0.31439500  1.0
  N  N46  1  0.02917600  0.31439500  0.43519000  1.0
  N  N47  1  0.31439500  0.43519000  0.02917600  1.0
  O  O48  1  0.41939300  0.61635400  0.33686200  1.0
  O  O49  1  0.61635400  0.33686200  0.41939300  1.0
  O  O50  1  0.33686200  0.41939300  0.61635400  1.0
  O  O51  1  0.58060700  0.38364600  0.66313800  1.0
  O  O52  1  0.38364600  0.66313800  0.58060700  1.0
  O  O53  1  0.66313800  0.58060700  0.38364600  1.0
  O  O54  1  0.18518800  0.58027100  0.69639000  1.0
  O  O55  1  0.58027100  0.69639000  0.18518800  1.0
  O  O56  1  0.69639000  0.18518800  0.58027100  1.0
  O  O57  1  0.81481200  0.41972900  0.30361000  1.0
  O  O58  1  0.41972900  0.30361000  0.81481200  1.0
  O  O59  1  0.30361000  0.81481200  0.41972900  1.0
  O  O60  1  0.82059500  0.44223800  0.62030800  1.0
  O  O61  1  0.44223800  0.62030800  0.82059500  1.0
  O  O62  1  0.62030800  0.82059500  0.44223800  1.0
  O  O63  1  0.17940500  0.55776200  0.37969200  1.0
  O  O64  1  0.55776200  0.37969200  0.17940500  1.0
  O  O65  1  0.37969200  0.17940500  0.55776200  1.0
  O  O66  1  0.12056800  0.85182300  0.90048900  1.0
  O  O67  1  0.85182300  0.90048900  0.12056800  1.0
  O  O68  1  0.90048900  0.12056800  0.85182300  1.0
  O  O69  1  0.87943200  0.14817700  0.09951100  1.0
  O  O70  1  0.14817700  0.09951100  0.87943200  1.0
  O  O71  1  0.09951100  0.87943200  0.14817700  1.0
  O  O72  1  0.94002900  0.74961600  0.28082600  1.0
  O  O73  1  0.74961600  0.28082600  0.94002900  1.0
  O  O74  1  0.28082600  0.94002900  0.74961600  1.0
  O  O75  1  0.05997100  0.25038400  0.71917400  1.0
  O  O76  1  0.25038400  0.71917400  0.05997100  1.0
  O  O77  1  0.71917400  0.05997100  0.25038400  1.0
  O  O78  1  0.34627200  0.02451400  0.01493100  1.0
  O  O79  1  0.02451400  0.01493100  0.34627200  1.0
  O  O80  1  0.01493100  0.34627200  0.02451400  1.0
  O  O81  1  0.65372800  0.97548600  0.98506900  1.0
  O  O82  1  0.97548600  0.98506900  0.65372800  1.0
  O  O83  1  0.98506900  0.65372800  0.97548600  1.0
  O  O84  1  0.75022200  0.75022200  0.75022200  1.0
  O  O85  1  0.24977800  0.24977800  0.24977800  1.0

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