P6H24N6O19

High-Entropy Materials HEA

MP-ID: mp-730823 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

P6H24N6O19

MP-ID

mp-730823

Elements

Sites

Density

1.8556

g/cm³

Volume

535.21

Å³

Cell a

9.3681

Cell b

9.3681

Cell c

9.3681

α Angle

112.98

β Angle

112.98

γ Angle

112.98

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
13.37	6.6241	100.0	(1,0,0)
19.69	4.5097	27.9	(2,-1,-1)
20.94	4.2421	53.1	(2,0,-1)
22.77	3.9055	15.9	(2,0,-2)
24.34	3.6571	20.7	(1,1,0)
26.92	3.3121	6.3	(2,0,0)
28.90	3.0899	12.8	(3,-1,-1)
29.29	3.0493	13.2	(2,1,-1)
30.27	2.9523	43.6	(3,-1,-2)
31.13	2.8732	19.7	(3,0,-2)
33.57	2.6695	30.9	(3,0,-1)
34.45	2.6037	7.2	(3,0,-3)
35.21	2.5490	2.7	(3,-2,-2)
35.45	2.5323	4.0	(1,1,1)
35.54	2.5260	3.8	(2,2,-2)
37.10	2.4232	1.0	(3,1,-3)
37.33	2.4089	1.6	(2,1,0)
37.42	2.4035	3.2	(3,1,-2)
38.91	2.3144	4.8	(4,-1,-2)
39.99	2.2548	1.4	(4,-2,-2)
40.87	2.2080	2.4	(3,0,0)
40.95	2.2038	2.7	(4,-1,-1)
41.69	2.1664	6.0	(4,-1,-3)
42.34	2.1346	4.0	(4,0,-3)

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Energy Properties

Formation Energy/atom

-1.39488

eV/atom

Energy/atom

-6.08611

eV/atom

Energy above Hull

0.0976

eV/atom

Uncorrected Energy

-5.8488

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.436

Element Family

Alkali-AlkEarth

Solute Fraction

0.564

Interstitial Fraction

0.218

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2124

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0803

J/mol·K

Ω Parameter

2.5101

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.372%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5821

smaller = more stable mixing

VEC

2.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.267

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8746

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabqokz aaaegbdj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-730823

Reference Citation

The crystal structure and related material properties of P6H24N6O19 were obtained from the Materials Project database (MP-ID: mp-730823, 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

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Raw CIF Data

# generated using pymatgen
data_P6H24N6O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36808974
_cell_length_b   9.36808974
_cell_length_c   9.36809005
_cell_angle_alpha   112.97901280
_cell_angle_beta   112.97901280
_cell_angle_gamma   112.97901068
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P6H24N6O19
_chemical_formula_sum   'P6 H24 N6 O19'
_cell_volume   535.20890620
_cell_formula_units_Z   1
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
  P  P0  1  0.12191900  0.21553300  0.86882300  1.0
  P  P1  1  0.86882300  0.12191900  0.21553300  1.0
  P  P2  1  0.21553300  0.86882300  0.12191900  1.0
  P  P3  1  0.87808100  0.78446700  0.13117700  1.0
  P  P4  1  0.13117700  0.87808100  0.78446700  1.0
  P  P5  1  0.78446700  0.13117700  0.87808100  1.0
  H  H6  1  0.87275500  0.28332800  0.64309300  1.0
  H  H7  1  0.64309300  0.87275500  0.28332800  1.0
  H  H8  1  0.28332800  0.64309300  0.87275500  1.0
  H  H9  1  0.12724500  0.71667200  0.35690700  1.0
  H  H10  1  0.35690700  0.12724500  0.71667200  1.0
  H  H11  1  0.71667200  0.35690700  0.12724500  1.0
  H  H12  1  0.22927000  0.19239000  0.61997100  1.0
  H  H13  1  0.61997100  0.22927000  0.19239000  1.0
  H  H14  1  0.19239000  0.61997100  0.22927000  1.0
  H  H15  1  0.77073000  0.80761000  0.38002900  1.0
  H  H16  1  0.38002900  0.77073000  0.80761000  1.0
  H  H17  1  0.80761000  0.38002900  0.77073000  1.0
  H  H18  1  0.21780400  0.51733600  0.63756300  1.0
  H  H19  1  0.63756300  0.21780400  0.51733600  1.0
  H  H20  1  0.51733600  0.63756300  0.21780400  1.0
  H  H21  1  0.78219600  0.48266400  0.36243700  1.0
  H  H22  1  0.36243700  0.78219600  0.48266400  1.0
  H  H23  1  0.48266400  0.36243700  0.78219600  1.0
  H  H24  1  0.14868400  0.54274200  0.35427600  1.0
  H  H25  1  0.35427600  0.14868400  0.54274200  1.0
  H  H26  1  0.54274200  0.35427600  0.14868400  1.0
  H  H27  1  0.85131600  0.45725800  0.64572400  1.0
  H  H28  1  0.64572400  0.85131600  0.45725800  1.0
  H  H29  1  0.45725800  0.64572400  0.85131600  1.0
  N  N30  1  0.33398600  0.64199600  0.79121400  1.0
  N  N31  1  0.79121400  0.33398600  0.64199600  1.0
  N  N32  1  0.64199600  0.79121400  0.33398600  1.0
  N  N33  1  0.66601400  0.35800400  0.20878600  1.0
  N  N34  1  0.20878600  0.66601400  0.35800400  1.0
  N  N35  1  0.35800400  0.20878600  0.66601400  1.0
  O  O36  1  0.34567500  0.36182100  0.04138000  1.0
  O  O37  1  0.04138000  0.34567500  0.36182100  1.0
  O  O38  1  0.36182100  0.04138000  0.34567500  1.0
  O  O39  1  0.65432500  0.63817900  0.95862000  1.0
  O  O40  1  0.95862000  0.65432500  0.63817900  1.0
  O  O41  1  0.63817900  0.95862000  0.65432500  1.0
  O  O42  1  0.04332400  0.22423900  0.70105200  1.0
  O  O43  1  0.70105200  0.04332400  0.22423900  1.0
  O  O44  1  0.22423900  0.70105200  0.04332400  1.0
  O  O45  1  0.95667600  0.77576100  0.29894800  1.0
  O  O46  1  0.29894800  0.95667600  0.77576100  1.0
  O  O47  1  0.77576100  0.29894800  0.95667600  1.0
  O  O48  1  0.03184900  0.98329300  0.76261000  1.0
  O  O49  1  0.76261000  0.03184900  0.98329300  1.0
  O  O50  1  0.98329300  0.76261000  0.03184900  1.0
  O  O51  1  0.96815100  0.01670700  0.23739000  1.0
  O  O52  1  0.23739000  0.96815100  0.01670700  1.0
  O  O53  1  0.01670700  0.23739000  0.96815100  1.0
  O  O54  1  0.50000000  0.50000000  0.50000000  1.0

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