Ca2CrO8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-795621 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ca2CrO8

MP-ID

mp-795621

Elements

Sites

Density

2.7859

g/cm³

Volume

155.06

Å³

Cell a

5.7212

Cell b

5.7212

Cell c

4.8585

α Angle

81.61

β Angle

81.61

γ Angle

83.95

Space Group

Point Group

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
15.72	5.6390	55.0	(1,0,0)
18.63	4.7639	23.3	(0,0,1)
21.30	4.1706	38.1	(1,1,0)
22.78	3.9035	39.3	(1,0,1)
23.25	3.8264	5.2	(1,-1,0)
25.47	3.4966	8.8	(1,1,1)
26.04	3.4221	51.1	(1,0,-1)
29.95	2.9832	100.0	(1,-1,1)
31.15	2.8710	13.7	(1,1,-1)
31.74	2.8195	18.7	(2,0,0)
34.32	2.6133	32.2	(2,1,0)
34.76	2.5812	46.2	(2,0,1)
36.02	2.4934	29.2	(2,1,1)
36.85	2.4394	3.9	(2,-1,0)
37.77	2.3820	11.9	(0,0,2)
39.05	2.3067	5.7	(1,0,2)
39.23	2.2964	32.2	(2,0,-1)
39.72	2.2691	24.2	(1,1,2)
42.60	2.1224	6.3	(2,-1,-1)
43.15	2.0967	2.7	(1,0,-2)
43.39	2.0853	13.5	(2,2,0)
43.84	2.0650	20.1	(2,2,1)
44.82	2.0222	19.5	(1,-1,2)
46.53	1.9517	7.4	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.61459

eV/atom

Energy/atom

-6.45531

eV/atom

Energy above Hull

0.3138

eV/atom

Uncorrected Energy

-6.1565

eV/atom

Volume/atom

14.10

Å³

c/a Ratio

0.8492

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7595

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3149

J/mol·K

Ω Parameter

2.1029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0020

smaller = more stable mixing

VEC

3.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadmzog aaadrjml aaaefiya aaaetxsq aaafsouu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-795621

Reference Citation

The crystal structure and related material properties of Ca2CrO8 were obtained from the Materials Project database (MP-ID: mp-795621, 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_Ca2CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72120237
_cell_length_b   5.72120237
_cell_length_c   4.85847321
_cell_angle_alpha   81.60623912
_cell_angle_beta   81.60623912
_cell_angle_gamma   83.94972788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrO8
_chemical_formula_sum   'Ca2 Cr1 O8'
_cell_volume   155.06401367
_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
  Ca  Ca0  1  0.43910600  0.94563800  0.91904900  1.0
  Ca  Ca1  1  0.94563800  0.43910600  0.91904900  1.0
  Cr  Cr2  1  0.83758900  0.83758900  0.31236200  1.0
  O  O3  1  0.74829500  0.10717500  0.17147600  1.0
  O  O4  1  0.10717500  0.74829600  0.17147600  1.0
  O  O5  1  0.81247600  0.81247600  0.66284400  1.0
  O  O6  1  0.65834500  0.65834500  0.22293200  1.0
  O  O7  1  0.19914600  0.19914600  0.28745200  1.0
  O  O8  1  0.53945900  0.36402600  0.78029000  1.0
  O  O9  1  0.36402600  0.53945900  0.78029000  1.0
  O  O10  1  0.16814500  0.16814500  0.56827800  1.0

Get direct link