Cr3Fe

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008282 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cr3Fe

MP-ID

mp-1008282

Elements

Sites

Density

7.5756

g/cm³

Volume

46.43

Å³

Cell a

4.0344

Cell b

4.0344

Cell c

4.0344

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 3)

2θ	d (Å)	I	hkl
44.94	2.0172	100.0	(2,1,1)
65.43	1.4264	14.4	(2,2,0)
82.90	1.1646	27.7	(3,3,2)

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Energy Properties

Formation Energy/atom

0.12679

eV/atom

Energy/atom

-9.23050

eV/atom

Energy above Hull

0.1268

eV/atom

Uncorrected Energy

-9.2305

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9932

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.042930

μB/Å³

Elastic Properties

K_VRH

227.443

GPa

G_VRH

93.238

GPa

Young's Modulus E

246.087

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.439

Vickers Hardness Est.

7.003

GPa

Ductility

Brittle

Anisotropy

0.172

Lame λ

165.284

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1720

Homogeneous Poisson ν

0.3200

Debye Temperature

516.4

Sound Velocity

3,928.5

m/s

Homogeneity

0.3200

Related Tasks

Related computation task IDs (5)

aaacispy aaadwobc aaadybki aaaetqrz aaafyhyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008282

Reference Citation

The crystal structure and related material properties of Cr3Fe were obtained from the Materials Project database (MP-ID: mp-1008282, 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_Cr3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03440623
_cell_length_b   4.03440623
_cell_length_c   4.03440623
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Fe
_chemical_formula_sum   'Cr3 Fe1'
_cell_volume   46.43269359
_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  0.75000000  0.75000000  0.75000000  1.0
  Cr  Cr1  1  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0

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