CrFe2Sb

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008225 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrFe2Sb

MP-ID

mp-1008225

Elements

Sites

Density

8.9923

g/cm³

Volume

52.71

Å³

Cell a

4.2086

Cell b

4.2086

Cell c

4.2086

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 10)

2θ	d (Å)	I	hkl
25.93	3.4363	13.4	(1,1,1)
30.03	2.9759	5.0	(1,1,0)
42.98	2.1043	100.0	(2,1,1)
50.88	1.7946	6.9	(2,2,1)
53.32	1.7182	1.4	(2,2,2)
62.41	1.4880	15.4	(2,2,0)
68.75	1.3655	2.9	(3,2,2)
70.80	1.3309	1.9	(3,2,1)
78.77	1.2149	30.2	(3,3,2)
84.60	1.1454	2.4	(3,3,3)

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Energy Properties

Formation Energy/atom

0.14063

eV/atom

Energy/atom

-7.53989

eV/atom

Energy above Hull

0.1991

eV/atom

Uncorrected Energy

-7.4919

eV/atom

Volume/atom

13.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057240

μB/Å³

Elastic Properties

K_VRH

187.126

GPa

G_VRH

GPa

Young's Modulus E

GPa

Poisson Ratio ν

4.053

Pugh Ratio K/G

Vickers Hardness Est.

GPa

Ductility

Anisotropy

-5.265

Lame λ

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.2650

Homogeneous Poisson ν

4.0530

Homogeneity

4.0530

Related Tasks

Related computation task IDs (5)

aaaciqkd aaadwkgk aaadxzgj aaaetsut aaafckoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008225

Reference Citation

The crystal structure and related material properties of CrFe2Sb were obtained from the Materials Project database (MP-ID: mp-1008225, 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_CrFe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20862037
_cell_length_b   4.20862037
_cell_length_c   4.20862037
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Sb
_chemical_formula_sum   'Cr1 Fe2 Sb1'
_cell_volume   52.71136460
_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
  Fe  Fe1  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe2  1  0.75000000  0.75000000  0.75000000  1.0
  Sb  Sb3  1  0.50000000  0.50000000  0.50000000  1.0

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