Cu9P4(HO10)2

High-Entropy Materials HEA

MP-ID: mp-883223 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cu9P4(HO10)2

MP-ID

mp-883223

Elements

Sites

Density

4.3651

g/cm³

Volume

387.19

Å³

Cell a

8.2353

Cell b

8.9325

Cell c

5.9559

α Angle

102.10

β Angle

94.31

γ Angle

113.34

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.18	7.9165	19.4	(0,1,0)
11.89	7.4432	2.4	(1,0,0)
12.41	7.1305	8.5	(1,-1,0)
17.79	4.9864	1.5	(1,0,-1)
19.52	4.5480	1.8	(1,1,0)
20.48	4.3356	3.8	(1,-2,0)
20.52	4.3291	7.8	(1,-1,-1)
21.16	4.1980	19.4	(1,0,1)
21.38	4.1555	35.2	(0,1,1)
21.58	4.1172	12.7	(1,1,-1)
21.67	4.1003	39.1	(2,-1,0)
23.34	3.8112	7.9	(1,-2,1)
23.74	3.7474	1.5	(0,2,-1)
23.91	3.7216	1.8	(2,0,0)
24.98	3.5653	12.3	(2,-2,0)
25.96	3.4318	12.5	(2,-1,-1)
27.99	3.1877	10.4	(1,-2,-1)
28.01	3.1853	3.4	(1,1,1)
28.59	3.1222	61.2	(2,-2,1)
29.58	3.0196	100.0	(1,2,-1)
29.70	3.0076	17.9	(1,2,0)
30.26	2.9535	9.3	(0,1,-2)
30.39	2.9409	44.4	(2,-2,-1)
30.56	2.9256	9.6	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.15801

eV/atom

Energy/atom

-4.85242

eV/atom

Energy above Hull

1.5060

eV/atom

Uncorrected Energy

-4.4599

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

0.7232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3186

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.114

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0805

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9829

J/mol·K

Ω Parameter

2.2793

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7103

smaller = more stable mixing

VEC

5.743

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.646

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7794

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabygod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-883223

Reference Citation

The crystal structure and related material properties of Cu9P4(HO10)2 were obtained from the Materials Project database (MP-ID: mp-883223, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cu9P4(HO10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23529700
_cell_length_b   8.93248824
_cell_length_c   5.95585896
_cell_angle_alpha   102.09793488
_cell_angle_beta   94.31491744
_cell_angle_gamma   113.33603084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu9P4(HO10)2
_chemical_formula_sum   'Cu9 P4 H2 O20'
_cell_volume   387.18973816
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.94454200  0.81868600  0.60234200  1.0
  Cu  Cu2  1  0.05545800  0.18131400  0.39765800  1.0
  Cu  Cu3  1  0.64373200  0.97363900  0.67961600  1.0
  Cu  Cu4  1  0.35626800  0.02636100  0.32038400  1.0
  Cu  Cu5  1  0.70848700  0.56427900  0.81937900  1.0
  Cu  Cu6  1  0.29151300  0.43572100  0.18062100  1.0
  Cu  Cu7  1  0.31780700  0.68152700  0.77984900  1.0
  Cu  Cu8  1  0.68219300  0.31847300  0.22015100  1.0
  P  P9  1  0.59299500  0.79929600  0.24761400  1.0
  P  P10  1  0.40700500  0.20070400  0.75238600  1.0
  P  P11  1  0.03041200  0.66316100  0.27149000  1.0
  P  P12  1  0.96958800  0.33683900  0.72851000  1.0
  H  H13  1  0.61593500  0.86332300  0.95541800  1.0
  H  H14  1  0.38406500  0.13667700  0.04458200  1.0
  O  O15  1  0.56152000  0.77229400  0.82862100  1.0
  O  O16  1  0.43848000  0.22770600  0.17137900  1.0
  O  O17  1  0.83373000  0.83532700  0.76152200  1.0
  O  O18  1  0.16627000  0.16467300  0.23847800  1.0
  O  O19  1  0.05457400  0.84636100  0.43239200  1.0
  O  O20  1  0.94542600  0.15363900  0.56760800  1.0
  O  O21  1  0.70511200  0.63377000  0.32880900  1.0
  O  O22  1  0.29488800  0.36623000  0.67119100  1.0
  O  O23  1  0.92435500  0.72867600  0.09006900  1.0
  O  O24  1  0.07564500  0.27132400  0.90993100  1.0
  O  O25  1  0.20985000  0.66616900  0.28749700  1.0
  O  O26  1  0.79015000  0.33383100  0.71250300  1.0
  O  O27  1  0.41799400  0.66722200  0.09511300  1.0
  O  O28  1  0.58200600  0.33277800  0.90488700  1.0
  O  O29  1  0.06337400  0.58443200  0.71956400  1.0
  O  O30  1  0.93662600  0.41556800  0.28043600  1.0
  O  O31  1  0.56013300  0.91352100  0.40223700  1.0
  O  O32  1  0.43986700  0.08647900  0.59776300  1.0
  O  O33  1  0.68166700  0.98831000  0.17104000  1.0
  O  O34  1  0.31833300  0.01169000  0.82896000  1.0

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