Mg2Fe
Traditional Materials TRAMP-ID: mp-1094145 · Space group: Cmcm (#63)
Basic Information
Formula
Mg2Fe
MP-ID
mp-1094145
Elements
2
Sites
6
Density
3.2267
g/cm³
Volume
107.51
ų
Cell a
7.7107
Å
Cell b
7.7107
Å
Cell c
3.1248
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
144.64
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.05 | 7.3465 | 50.4 | (1,-1,0) |
| 19.90 | 4.4621 | 44.6 | (1,0,0) |
| 26.33 | 3.3848 | 2.4 | (2,-1,0) |
| 35.06 | 2.5596 | 1.2 | (1,0,1) |
| 36.08 | 2.4892 | 5.6 | (3,-2,0) |
| 36.70 | 2.4489 | 14.7 | (3,-3,0) |
| 37.80 | 2.3801 | 17.8 | (2,-2,1) |
| 38.44 | 2.3416 | 32.8 | (1,1,0) |
| 39.24 | 2.2960 | 100.0 | (2,-1,1) |
| 40.43 | 2.2310 | 4.9 | (2,0,0) |
| 46.65 | 1.9470 | 18.2 | (3,-2,1) |
| 47.15 | 1.9275 | 1.8 | (3,-3,1) |
| 47.47 | 1.9154 | 8.3 | (4,-3,0) |
| 49.64 | 1.8366 | 6.2 | (4,-4,0) |
| 54.20 | 1.6924 | 8.9 | (4,-2,0) |
| 55.01 | 1.6692 | 11.0 | (3,-1,1) |
| 56.34 | 1.6330 | 1.3 | (4,-3,1) |
| 58.27 | 1.5834 | 5.5 | (4,-4,1) |
| 59.13 | 1.5624 | 8.6 | (0,0,2) |
| 59.55 | 1.5523 | 1.9 | (2,1,0) |
| 60.01 | 1.5416 | 1.7 | (5,-4,0) |
| 60.59 | 1.5282 | 1.3 | (1,-1,2) |
| 62.40 | 1.4882 | 1.4 | (4,-2,1) |
| 63.04 | 1.4746 | 3.2 | (1,0,2) |
Energy Properties
Formation Energy/atom
0.16708
eV/atom
Energy/atom
-3.74324
eV/atom
Energy above Hull
0.1671
eV/atom
Uncorrected Energy
-3.7432
eV/atom
Volume/atom
17.92
ų
c/a Ratio
0.4053
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5035
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.041890
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.676
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094145
Reference Citation
The crystal structure and related material properties of Mg2Fe were obtained from the Materials Project database (MP-ID: mp-1094145, 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_Mg2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71069552
_cell_length_b 7.71069552
_cell_length_c 3.12482100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.64198240
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Fe
_chemical_formula_sum 'Mg4 Fe2'
_cell_volume 107.51115768
_cell_formula_units_Z 2
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
Mg Mg0 1 0.91474600 0.08525400 0.75000000 1.0
Mg Mg1 1 0.08525400 0.91474600 0.25000000 1.0
Mg Mg2 1 0.28304000 0.71696000 0.75000000 1.0
Mg Mg3 1 0.71696000 0.28304000 0.25000000 1.0
Fe Fe4 1 0.55856700 0.44143300 0.75000000 1.0
Fe Fe5 1 0.44143300 0.55856700 0.25000000 1.0
