Basic Information
Formula
Mn3Fe
MP-ID
mp-999545
Elements
2
Sites
4
Density
6.8479
g/cm³
Volume
53.51
ų
Cell a
5.2774
Å
Cell b
2.6930
Å
Cell c
3.7650
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 41.21 | 2.1904 | 100.0 | (0,1,1) |
| 41.80 | 2.1608 | 95.6 | (2,0,1) |
| 48.29 | 1.8847 | 60.8 | (2,1,0) |
| 48.35 | 1.8825 | 30.3 | (0,0,2) |
| 69.86 | 1.3465 | 9.0 | (0,2,0) |
| 70.73 | 1.3319 | 34.7 | (2,1,2) |
| 71.51 | 1.3194 | 8.3 | (4,0,0) |
| 84.85 | 1.1428 | 20.4 | (2,2,1) |
| 85.33 | 1.1375 | 10.1 | (0,1,3) |
| 85.72 | 1.1333 | 9.9 | (2,0,3) |
| 86.02 | 1.1302 | 19.7 | (4,1,1) |
| 89.49 | 1.0952 | 9.0 | (0,2,2) |
Energy Properties
Formation Energy/atom
0.11894
eV/atom
Energy/atom
-8.87008
eV/atom
Energy above Hull
0.1189
eV/atom
Uncorrected Energy
-14.5782
eV/atom
Volume/atom
13.38
ų
c/a Ratio
0.7134
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4533
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.027160
μB/ų
Elastic Properties
KVRH
125.464
GPa
GVRH
115.101
GPa
Young's Modulus E
264.438
GPa
Poisson Ratio ν
0.149
Pugh Ratio K/G
1.090
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
5.566
Lame λ
48.730
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.772
Family
Binary Alloy
Matrix Element
Mn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999545
Reference Citation
The crystal structure and related material properties of Mn3Fe were obtained from the Materials Project database (MP-ID: mp-999545, 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_Mn3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27738464
_cell_length_b 2.69297442
_cell_length_c 3.76499163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Fe
_chemical_formula_sum 'Mn3 Fe1'
_cell_volume 53.50754087
_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 0.00000000 0.00000000 1.0
Mn Mn1 1 0.75392453 0.50000000 0.50000000 1.0
Mn Mn2 1 0.24607547 0.50000000 0.50000000 1.0
Fe Fe3 1 -0.00000000 0.00000000 0.00000000 1.0
