CuNi9O10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757221 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CuNi9O10

MP-ID

mp-757221

Elements

Sites

Density

6.6743

g/cm³

Volume

187.04

Å³

Cell a

5.9571

Cell b

5.1477

Cell c

6.6453

α Angle

82.39

β Angle

77.37

γ Angle

106.02

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
36.92	2.4349	55.6	(0,2,1)
36.93	2.4343	55.6	(0,1,-2)
36.95	2.4329	55.5	(2,-1,-1)
37.02	2.4286	55.2	(2,0,2)
42.53	2.1256	100.0	(2,1,0)
43.00	2.1036	97.0	(0,1,3)
43.26	2.0915	95.1	(2,-2,1)
62.03	1.4961	28.5	(2,0,-3)
62.12	1.4943	28.3	(2,2,3)
62.19	1.4926	28.2	(0,3,-1)
62.36	1.4891	27.9	(4,-1,1)
62.58	1.4843	27.7	(2,-3,-2)
62.69	1.4821	27.6	(2,-1,4)
74.08	1.2798	7.3	(2,2,-2)
74.12	1.2793	7.3	(2,3,1)
74.17	1.2784	7.3	(4,0,-1)
74.25	1.2773	7.2	(4,1,2)
74.77	1.2697	7.0	(2,-2,-4)
74.79	1.2694	7.0	(0,3,4)
74.81	1.2692	7.0	(0,0,5)
74.90	1.2678	7.0	(2,1,5)
75.10	1.2649	7.0	(2,-4,0)
75.16	1.2641	6.9	(2,-3,3)
75.20	1.2636	6.9	(4,-3,0)

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Energy Properties

Formation Energy/atom

-1.12560

eV/atom

Energy/atom

-6.40560

eV/atom

Energy above Hull

0.0650

eV/atom

Uncorrected Energy

-4.9187

eV/atom

Volume/atom

9.35

Å³

c/a Ratio

1.1155

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.9972

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.090870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1142

J/mol·K

Ω Parameter

17.2499

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.936%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7655

smaller = more stable mixing

VEC

7.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7789

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaadrrkl aaadxszm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757221

Reference Citation

The crystal structure and related material properties of CuNi9O10 were obtained from the Materials Project database (MP-ID: mp-757221, 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_CuNi9O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95708555
_cell_length_b   5.14769643
_cell_length_c   6.64529865
_cell_angle_alpha   82.38602626
_cell_angle_beta   77.36816527
_cell_angle_gamma   106.02114464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi9O10
_chemical_formula_sum   'Cu1 Ni9 O10'
_cell_volume   187.04009151
_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  0.90000000  0.20000000  0.60000000  1.0
  Ni  Ni1  1  0.49953000  0.99913400  0.99926400  1.0
  Ni  Ni2  1  0.00015800  0.99986300  0.99984300  1.0
  Ni  Ni3  1  0.79984200  0.40013700  0.20015700  1.0
  Ni  Ni4  1  0.30047000  0.40086600  0.20073600  1.0
  Ni  Ni5  1  0.10214800  0.79941200  0.39967200  1.0
  Ni  Ni6  1  0.40000000  0.20000000  0.60000000  1.0
  Ni  Ni7  1  0.60282100  0.80256900  0.40047500  1.0
  Ni  Ni8  1  0.69785200  0.60058800  0.80032800  1.0
  Ni  Ni9  1  0.19717900  0.59743100  0.79952500  1.0
  O  O10  1  0.45075300  0.10156200  0.29955700  1.0
  O  O11  1  0.14851300  0.69935500  0.10106300  1.0
  O  O12  1  0.94986000  0.09766600  0.29777800  1.0
  O  O13  1  0.65148700  0.70064500  0.09893700  1.0
  O  O14  1  0.26735900  0.51327900  0.49426200  1.0
  O  O15  1  0.75340700  0.49559500  0.50153600  1.0
  O  O16  1  0.53264100  0.88672100  0.70573800  1.0
  O  O17  1  0.04659300  0.90440500  0.69846400  1.0
  O  O18  1  0.34924700  0.29843800  0.90044300  1.0
  O  O19  1  0.85014000  0.30233400  0.90222200  1.0

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