CaCrO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044720 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CaCrO2

MP-ID

mp-1044720

Elements

Sites

Density

3.3513

g/cm³

Volume

245.91

Å³

Cell a

9.2542

Cell b

9.2542

Cell c

9.5243

α Angle

66.32

β Angle

66.32

γ Angle

19.28

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
10.17	8.6983	3.5	(0,0,1)
10.62	8.3323	100.0	(1,1,0)
11.32	7.8135	8.9	(1,1,1)
18.78	4.7251	29.0	(1,1,2)
19.52	4.5478	27.6	(2,2,1)
20.42	4.3492	10.7	(0,0,2)
21.33	4.1662	9.8	(2,2,0)
22.76	3.9068	12.8	(2,2,2)
27.24	3.2737	17.2	(2,2,-1)
28.17	3.1681	1.4	(1,1,3)
29.32	3.0464	1.6	(1,0,0)
29.51	3.0272	15.5	(2,2,3)
29.51	3.0272	8.5	(3,3,1)
30.32	2.9481	2.8	(3,3,2)
30.36	2.9444	2.1	(1,0,1)
30.84	2.8995	49.7	(0,0,3)
31.84	2.8106	38.6	(1,0,-1)
32.23	2.7775	39.8	(3,3,0)
33.10	2.7061	11.4	(2,1,0)
34.43	2.6045	18.6	(3,3,3)
34.67	2.5874	28.8	(1,0,2)
35.39	2.5364	2.1	(2,2,-2)
36.69	2.4497	14.1	(2,1,-1)
36.74	2.4465	5.1	(1,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-2.35926

eV/atom

Energy/atom

-7.74790

eV/atom

Energy above Hull

0.3300

eV/atom

Uncorrected Energy

-6.9047

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

1.0292

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.5160

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054960

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.4701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0805

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.005

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaachlno aaaefquf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044720

Reference Citation

The crystal structure and related material properties of CaCrO2 were obtained from the Materials Project database (MP-ID: mp-1044720, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaCrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25420244
_cell_length_b   9.25420244
_cell_length_c   9.52434014
_cell_angle_alpha   66.32206289
_cell_angle_beta   66.32206289
_cell_angle_gamma   19.27550926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrO2
_chemical_formula_sum   'Ca4 Cr4 O8'
_cell_volume   245.90886702
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.67232300  0.67232300  0.29223000  1.0
  Ca  Ca1  1  0.32767700  0.32767700  0.70777000  1.0
  Ca  Ca2  1  0.98590700  0.98590700  0.30065200  1.0
  Ca  Ca3  1  0.01409300  0.01409300  0.69934800  1.0
  Cr  Cr4  1  0.35389200  0.35389200  0.00320500  1.0
  Cr  Cr5  1  0.81168000  0.81168000  0.36216100  1.0
  Cr  Cr6  1  0.18832000  0.18832000  0.63783900  1.0
  Cr  Cr7  1  0.64610800  0.64610800  0.99679500  1.0
  O  O8  1  0.18419400  0.18419400  0.84989200  1.0
  O  O9  1  0.60961300  0.60961300  0.66247900  1.0
  O  O10  1  0.39038700  0.39038700  0.33752100  1.0
  O  O11  1  0.81580600  0.81580600  0.15010800  1.0
  O  O12  1  0.87629200  0.87629200  0.83660500  1.0
  O  O13  1  0.22841100  0.22841100  0.40463500  1.0
  O  O14  1  0.12370800  0.12370800  0.16339500  1.0
  O  O15  1  0.77158900  0.77158900  0.59536500  1.0

Get direct link