CoCu(OsO3)4

High-Entropy Materials HEA

MP-ID: mp-3295965 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CoCu(OsO3)4

MP-ID

mp-3295965

Elements

Sites

Density

9.5779

g/cm³

Volume

186.44

Å³

Cell a

4.4802

Cell b

4.4802

Cell c

9.2892

α Angle

90.00

β Angle

90.00

γ Angle

89.27

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
19.11	4.6446	10.4	(0,0,2)
22.03	4.0351	28.6	(1,0,1)
27.99	3.1881	55.0	(1,1,0)
28.35	3.1478	54.2	(1,-1,0)
34.11	2.6285	4.0	(1,1,2)
34.42	2.6057	5.3	(1,-1,2)
35.23	2.5472	100.0	(1,0,3)
38.78	2.3223	1.4	(0,0,4)
40.26	2.2399	27.4	(2,0,0)
40.62	2.2212	1.6	(1,1,3)
40.88	2.2074	1.2	(1,-1,3)
44.93	2.0176	4.3	(2,0,2)
46.12	1.9680	3.9	(2,1,1)
46.60	1.9490	4.3	(2,-1,1)
48.50	1.8771	2.3	(1,1,4)
48.73	1.8688	1.3	(1,-1,4)
53.39	1.7161	2.8	(1,0,5)
54.34	1.6881	36.1	(2,1,3)
54.77	1.6761	36.6	(2,-1,3)
57.13	1.6122	2.6	(2,0,4)
57.84	1.5941	8.9	(2,2,0)
58.66	1.5739	8.2	(2,-2,0)
59.73	1.5482	8.5	(0,0,6)
61.50	1.5077	1.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.08079

eV/atom

Energy/atom

-18.17481

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1748

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

2.0734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0155

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

9.8297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6389

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.740

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295965

Reference Citation

The crystal structure and related material properties of CoCu(OsO3)4 were obtained from the Materials Project database (MP-ID: mp-3295965, 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

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Raw CIF Data

# generated using pymatgen
data_CoCu(OsO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48023788
_cell_length_b   4.48023788
_cell_length_c   9.28924216
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.27031781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu(OsO3)4
_chemical_formula_sum   'Co1 Cu1 Os4 O12'
_cell_volume   186.44348482
_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
  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os2  1  0.00000000  0.00000000  0.66951531  1.0
  Os  Os3  1  0.50000000  0.50000000  0.16398744  1.0
  Os  Os4  1  0.50000000  0.50000000  0.83601256  1.0
  Os  Os5  1  0.00000000  0.00000000  0.33048469  1.0
  O  O6  1  0.19377678  0.80622322  0.84057371  1.0
  O  O7  1  0.70794926  0.70794926  0.31423009  1.0
  O  O8  1  0.80627129  0.19372871  0.50000000  1.0
  O  O9  1  0.29205074  0.29205074  0.68576991  1.0
  O  O10  1  0.80622322  0.19377678  0.84057371  1.0
  O  O11  1  0.19372871  0.80627129  0.50000000  1.0
  O  O12  1  0.30248204  0.30248204  0.00000000  1.0
  O  O13  1  0.69751796  0.69751796  0.00000000  1.0
  O  O14  1  0.29205074  0.29205074  0.31423009  1.0
  O  O15  1  0.19377678  0.80622322  0.15942629  1.0
  O  O16  1  0.70794926  0.70794926  0.68576991  1.0
  O  O17  1  0.80622322  0.19377678  0.15942629  1.0

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