CuP3H12NO13

High-Entropy Materials HEA

MP-ID: mp-695966 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CuP3H12NO13

MP-ID

mp-695966

Elements

Sites

Density

1.9965

g/cm³

Volume

649.68

Å³

Cell a

7.9407

Cell b

9.5182

Cell c

9.6746

α Angle

113.23

β Angle

88.15

γ Angle

104.21

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

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
9.98	8.8669	28.8	(0,0,1)
10.46	8.4612	2.1	(0,1,0)
11.21	7.8926	38.6	(0,1,-1)
11.53	7.6776	100.0	(1,0,0)
13.47	6.5748	5.1	(1,-1,0)
14.65	6.0473	64.7	(1,-1,1)
14.71	6.0240	63.8	(1,0,-1)
15.81	5.6068	43.9	(1,0,1)
17.13	5.1764	60.2	(0,1,1)
17.45	5.0811	72.1	(1,1,0)
18.52	4.7904	18.8	(0,1,-2)
19.31	4.5969	27.6	(0,2,-1)
20.02	4.4361	15.8	(1,-2,1)
21.00	4.2306	15.5	(0,2,0)
21.21	4.1887	14.8	(1,-1,2)
22.42	3.9657	8.8	(1,0,-2)
22.51	3.9501	12.9	(1,1,-2)
22.53	3.9463	20.3	(1,1,1)
22.89	3.8858	19.3	(2,-1,0)
23.51	3.7842	4.3	(1,-2,2)
23.89	3.7244	10.2	(1,0,2)
23.97	3.7122	8.1	(2,-1,1)
24.83	3.5861	21.7	(1,2,-1)
25.95	3.4334	10.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.30157

eV/atom

Energy/atom

-5.75988

eV/atom

Energy above Hull

0.3552

eV/atom

Uncorrected Energy

-5.4622

eV/atom

Volume/atom

10.83

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.433

Element Family

Metalloid-Nonmetal

Solute Fraction

0.567

Interstitial Fraction

0.133

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1859

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8595

J/mol·K

Ω Parameter

2.4050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6209

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.445

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabqnuq aaadrwtz aaaeggdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-695966

Reference Citation

The crystal structure and related material properties of CuP3H12NO13 were obtained from the Materials Project database (MP-ID: mp-695966, 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_CuP3H12NO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94067800
_cell_length_b   9.51822670
_cell_length_c   9.67462271
_cell_angle_alpha   113.23049782
_cell_angle_beta   88.14783523
_cell_angle_gamma   104.20737485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP3H12NO13
_chemical_formula_sum   'Cu2 P6 H24 N2 O26'
_cell_volume   649.67519980
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.97261200  0.44560700  0.76698700  1.0
  P  P3  1  0.02738800  0.55439300  0.23301300  1.0
  P  P4  1  0.16455300  0.85008600  0.19968800  1.0
  P  P5  1  0.83544700  0.14991400  0.80031200  1.0
  P  P6  1  0.26412300  0.74828900  0.88297100  1.0
  P  P7  1  0.73587700  0.25171100  0.11702900  1.0
  H  H8  1  0.68230000  0.81770100  0.89503700  1.0
  H  H9  1  0.31770000  0.18229900  0.10496300  1.0
  H  H10  1  0.80731500  0.71492400  0.90315500  1.0
  H  H11  1  0.19268500  0.28507600  0.09684500  1.0
  H  H12  1  0.09512400  0.38531700  0.54535500  1.0
  H  H13  1  0.90487600  0.61468300  0.45464500  1.0
  H  H14  1  0.74658800  0.48290400  0.59018000  1.0
  H  H15  1  0.25341200  0.51709600  0.40982000  1.0
  H  H16  1  0.41273900  0.42598600  0.69023000  1.0
  H  H17  1  0.58726100  0.57401400  0.30977000  1.0
  H  H18  1  0.45439900  0.12035300  0.38266000  1.0
  H  H19  1  0.54560100  0.87964700  0.61734000  1.0
  H  H20  1  0.65178900  0.62447300  0.11721700  1.0
  H  H21  1  0.34821100  0.37552700  0.88278300  1.0
  H  H22  1  0.70147900  0.58233200  0.05413000  1.0
  H  H23  1  0.29852100  0.41766800  0.94587000  1.0
  H  H24  1  0.74831600  0.07277700  0.46654100  1.0
  H  H25  1  0.25168400  0.92722300  0.53345900  1.0
  H  H26  1  0.63746900  0.95010000  0.29414400  1.0
  H  H27  1  0.36253100  0.04990000  0.70585600  1.0
  H  H28  1  0.51877200  0.15881100  0.34179400  1.0
  H  H29  1  0.48122800  0.84118900  0.65820600  1.0
  H  H30  1  0.83651300  0.06550800  0.29804500  1.0
  H  H31  1  0.16348700  0.93449200  0.70195500  1.0
  N  N32  1  0.75855600  0.99935600  0.35250000  1.0
  N  N33  1  0.24144400  0.00064400  0.64750000  1.0
  O  O34  1  0.82280200  0.51683000  0.81324800  1.0
  O  O35  1  0.17719800  0.48317000  0.18675200  1.0
  O  O36  1  0.97952300  0.36196300  0.59206200  1.0
  O  O37  1  0.02047700  0.63803700  0.40793800  1.0
  O  O38  1  0.97783200  0.31926400  0.83727800  1.0
  O  O39  1  0.02216800  0.68073600  0.16272200  1.0
  O  O40  1  0.15879600  0.56241400  0.83006300  1.0
  O  O41  1  0.84120400  0.43758600  0.16993700  1.0
  O  O42  1  0.26508600  0.89792400  0.34444000  1.0
  O  O43  1  0.73491400  0.10207600  0.65556000  1.0
  O  O44  1  0.06905600  0.96082200  0.17708100  1.0
  O  O45  1  0.93094400  0.03917800  0.82291900  1.0
  O  O46  1  0.29110900  0.80307900  0.06367100  1.0
  O  O47  1  0.70889100  0.19692100  0.93632900  1.0
  O  O48  1  0.43871800  0.74765200  0.82242200  1.0
  O  O49  1  0.56128200  0.25234800  0.17757800  1.0
  O  O50  1  0.14835400  0.83700800  0.84804400  1.0
  O  O51  1  0.85164600  0.16299200  0.15195600  1.0
  O  O52  1  0.78343700  0.82097000  0.95451000  1.0
  O  O53  1  0.21656300  0.17903000  0.04549000  1.0
  O  O54  1  0.73518000  0.54374900  0.53057100  1.0
  O  O55  1  0.26482000  0.45625100  0.46942900  1.0
  O  O56  1  0.47142600  0.37225000  0.60117000  1.0
  O  O57  1  0.52857400  0.62775000  0.39883000  1.0
  O  O58  1  0.83342900  0.88582100  0.35773600  1.0
  O  O59  1  0.16657100  0.11417900  0.64226400  1.0

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