MnFe
传统材料 TRAMP-ID: mp-1009134 · Space group: P4/mmm (#123)
Basic Information
Formula
MnFe
MP-ID
mp-1009134
Elements
2
Sites
2
Density
8.7337
g/cm³
Volume
21.06
ų
Cell a
2.4600
Å
Cell b
2.4600
Å
Cell c
3.4807
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 45.13 | 2.0089 | 100.0 | (1,0,1) |
| 52.59 | 1.7404 | 15.3 | (0,0,2) |
| 52.62 | 1.7395 | 30.5 | (1,1,0) |
| 77.60 | 1.2303 | 17.3 | (1,1,2) |
| 77.63 | 1.2300 | 8.7 | (2,0,0) |
Energy Properties
Formation Energy/atom
0.09256
eV/atom
Energy/atom
-8.72346
eV/atom
Energy above Hull
0.0926
eV/atom
Uncorrected Energy
-8.7235
eV/atom
Volume/atom
10.53
ų
c/a Ratio
1.4149
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9523
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.045210
μB/ų
Elastic Properties
KVRH
1,470.468
GPa
GVRH
143.204
GPa
Young's Modulus E
416.104
GPa
Poisson Ratio ν
0.453
Pugh Ratio K/G
10.268
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-2.622
Lame λ
1,374.999
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.692
Family
Fe-based Alloy
Matrix Element
Mn · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009134
Reference Citation
The crystal structure and related material properties of MnFe were obtained from the Materials Project database (MP-ID: mp-1009134, 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_MnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45996100
_cell_length_b 2.45996100
_cell_length_c 3.48069200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe
_chemical_formula_sum 'Mn1 Fe1'
_cell_volume 21.06308784
_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
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
