Cr(CoO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-752462 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cr(CoO3)2

MP-ID

mp-752462

Elements

Sites

Density

4.3622

g/cm³

Volume

101.20

Å³

Cell a

6.4668

Cell b

6.4668

Cell c

5.7999

α Angle

76.62

β Angle

76.62

γ Angle

25.44

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.69	4.7465	100.0	(1,1,1)
36.56	2.4581	10.8	(2,2,-1)
36.88	2.4371	20.6	(1,0,-1)
37.91	2.3732	3.5	(2,2,2)
38.20	2.3563	2.3	(1,1,-2)
38.54	2.3360	4.5	(2,1,0)
44.35	2.0427	14.8	(3,3,0)
44.60	2.0317	28.9	(1,0,2)
48.47	1.8781	2.7	(0,0,3)
48.78	1.8669	5.4	(3,2,1)
58.57	1.5760	4.9	(4,4,1)
58.75	1.5715	9.7	(2,1,3)
64.24	1.4499	3.3	(1,1,4)
64.52	1.4444	6.6	(4,3,2)
64.90	1.4367	8.2	(3,2,-2)
65.57	1.4237	4.0	(1,-1,0)
68.18	1.3754	4.4	(2,1,-3)
68.22	1.3747	4.3	(4,3,-1)
68.85	1.3637	4.2	(2,0,1)
76.64	1.2434	1.0	(3,3,-3)
77.30	1.2343	1.5	(3,2,4)
77.47	1.2320	2.0	(3,1,-1)
81.03	1.1866	1.2	(4,4,4)
81.74	1.1781	1.8	(2,2,-4)

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Energy Properties

Formation Energy/atom

-1.31480

eV/atom

Energy/atom

-7.27121

eV/atom

Energy above Hull

0.0863

eV/atom

Uncorrected Energy

-6.2271

eV/atom

Volume/atom

11.24

Å³

c/a Ratio

0.8969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9984

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039510

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

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

11.9958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7723

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadofbz aaadvuse aaadygwl aaaeqfrn aaafbequ

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-752462

Reference Citation

The crystal structure and related material properties of Cr(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-752462, 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_Cr(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46675623
_cell_length_b   6.46675623
_cell_length_c   5.79993458
_cell_angle_alpha   76.61942512
_cell_angle_beta   76.61942512
_cell_angle_gamma   25.43689686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(CoO3)2
_chemical_formula_sum   'Cr1 Co2 O6'
_cell_volume   101.20389608
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co1  1  0.66771000  0.66771000  0.16166800  1.0
  Co  Co2  1  0.33229000  0.33229000  0.83833200  1.0
  O  O3  1  0.15949600  0.15949600  0.37873500  1.0
  O  O4  1  0.48608800  0.48608800  0.72781800  1.0
  O  O5  1  0.81991200  0.81991200  0.05244500  1.0
  O  O6  1  0.51391200  0.51391200  0.27218200  1.0
  O  O7  1  0.84050400  0.84050400  0.62126500  1.0
  O  O8  1  0.18008800  0.18008800  0.94755500  1.0

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