Basic Information
Formula
MnFe3
MP-ID
mp-999542
Elements
2
Sites
4
Density
8.0290
g/cm³
Volume
46.01
ų
Cell a
5.7386
Å
Cell b
2.8316
Å
Cell c
2.8316
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 44.98 | 2.0154 | 100.0 | (2,1,0) |
| 45.29 | 2.0023 | 49.0 | (0,1,1) |
| 65.01 | 1.4346 | 7.5 | (4,0,0) |
| 65.98 | 1.4158 | 14.3 | (0,2,0) |
| 82.76 | 1.1662 | 14.3 | (4,1,1) |
| 83.43 | 1.1585 | 28.1 | (2,2,1) |
Energy Properties
Formation Energy/atom
0.05122
eV/atom
Energy/atom
-8.59180
eV/atom
Energy above Hull
0.0512
eV/atom
Uncorrected Energy
-14.3638
eV/atom
Volume/atom
11.50
ų
c/a Ratio
0.4934
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.6687
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.166670
μB/ų
Elastic Properties
KVRH
195.980
GPa
GVRH
93.423
GPa
Young's Modulus E
241.841
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.098
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.389
Lame λ
133.698
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.897
Family
Fe-based Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999542
Reference Citation
The crystal structure and related material properties of MnFe3 were obtained from the Materials Project database (MP-ID: mp-999542, 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_MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73854785
_cell_length_b 2.83160308
_cell_length_c 2.83160308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe3
_chemical_formula_sum 'Mn1 Fe3'
_cell_volume 46.01153895
_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 0.75000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.99742274 0.00000000 0.00000000 1.0
Fe Fe2 1 0.50257726 0.00000000 0.00000000 1.0
Fe Fe3 1 0.25000000 0.50000000 0.50000000 1.0
