CrCo2Bi

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018080 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrCo2Bi

MP-ID

mp-1018080

Elements

Sites

Density

10.7100

g/cm³

Volume

58.74

Å³

Cell a

4.3633

Cell b

4.3633

Cell c

4.3633

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
24.99	3.5626	38.0	(1,1,1)
28.94	3.0853	16.1	(1,1,0)
41.39	2.1816	100.0	(2,1,1)
48.96	1.8605	20.8	(2,2,1)
51.29	1.7813	4.8	(2,2,2)
59.97	1.5426	16.3	(2,2,0)
65.99	1.4156	9.1	(3,2,2)
67.94	1.3798	6.6	(3,2,1)
75.48	1.2596	32.7	(3,3,2)
80.96	1.1875	7.3	(3,3,3)
89.94	1.0908	10.8	(4,2,2)

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Energy Properties

Formation Energy/atom

0.38314

eV/atom

Energy/atom

-24.62788

eV/atom

Energy above Hull

0.3831

eV/atom

Uncorrected Energy

-6.5568

eV/atom

Volume/atom

14.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085150

μB/Å³

Elastic Properties

K_VRH

137.255

GPa

G_VRH

56.721

GPa

Young's Modulus E

149.561

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.420

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.500

Lame λ

99.441

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.7830

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.984%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1288

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

17.279

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacitle aaadwjbz aaadybyx aaaetqxv aaafckqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018080

Reference Citation

The crystal structure and related material properties of CrCo2Bi were obtained from the Materials Project database (MP-ID: mp-1018080, 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_CrCo2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36325896
_cell_length_b   4.36325896
_cell_length_c   4.36325896
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2Bi
_chemical_formula_sum   'Cr1 Co2 Bi1'
_cell_volume   58.73783978
_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  0.00000000  1.0
  Co  Co1  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.50000000  1.0

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