Basic Information
Formula
Cr3Fe
MP-ID
mp-1017511
Elements
2
Sites
4
Density
7.6011
g/cm³
Volume
46.28
ų
Cell a
4.6928
Å
Cell b
4.6928
Å
Cell c
4.6928
Å
α Angle
137.70
°
β Angle
137.70
°
γ Angle
61.36
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 43.97 | 2.0593 | 100.0 | (1,1,0) |
| 44.92 | 2.0180 | 23.4 | (2,2,-2) |
| 54.17 | 1.6931 | 25.3 | (1,-1,1) |
| 72.93 | 1.2971 | 18.8 | (3,1,-1) |
| 80.17 | 1.1972 | 7.1 | (0,0,2) |
| 82.19 | 1.1729 | 13.2 | (3,3,-2) |
Energy Properties
Formation Energy/atom
0.27023
eV/atom
Energy/atom
-9.08707
eV/atom
Energy above Hull
0.2702
eV/atom
Uncorrected Energy
-14.3825
eV/atom
Volume/atom
11.57
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.7676
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.059810
μB/ų
Elastic Properties
KVRH
284.190
GPa
GVRH
37.134
GPa
Young's Modulus E
106.752
GPa
Poisson Ratio ν
0.437
Pugh Ratio K/G
7.653
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.180
Lame λ
259.434
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 AU
1.1800
Homogeneous Poisson ν
0.4370
Debye Temperature
330.9
K
Sound Velocity
2,514.7
m/s
Homogeneity
0.4370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017511
Reference Citation
The crystal structure and related material properties of Cr3Fe were obtained from the Materials Project database (MP-ID: mp-1017511, 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_Cr3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69283630
_cell_length_b 4.69283630
_cell_length_c 4.69283630
_cell_angle_alpha 137.70416279
_cell_angle_beta 137.70416279
_cell_angle_gamma 61.35639031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Fe
_chemical_formula_sum 'Cr3 Fe1'
_cell_volume 46.27705342
_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 0.50000000 0.50000000 0.00000000 1.0
Cr Cr1 1 0.75000000 0.25000000 0.50000000 1.0
Cr Cr2 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
