Mg7Fe
Traditional Materials TRAMP-ID: mp-1016317 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg7Fe
MP-ID
mp-1016317
Elements
2
Sites
8
Density
2.3489
g/cm³
Volume
159.76
ų
Cell a
6.1302
Å
Cell b
6.1302
Å
Cell c
4.9089
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 16.70 | 5.3089 | 15.2 | (1,0,-1,0) |
| 18.07 | 4.9089 | 3.1 | (0,0,0,1) |
| 24.70 | 3.6042 | 6.1 | (1,0,-1,1) |
| 29.13 | 3.0651 | 3.0 | (2,-1,-1,0) |
| 33.77 | 2.6545 | 8.6 | (2,-2,0,0) |
| 33.77 | 2.6545 | 17.1 | (2,0,-2,0) |
| 34.50 | 2.5999 | 2.3 | (2,-1,-1,1) |
| 34.50 | 2.5999 | 1.1 | (1,1,-2,1) |
| 36.61 | 2.4545 | 25.9 | (0,0,0,2) |
| 38.56 | 2.3349 | 100.0 | (2,0,-2,1) |
| 40.49 | 2.2279 | 3.0 | (1,0,-1,2) |
| 47.45 | 1.9159 | 1.4 | (2,-1,-1,2) |
| 49.05 | 1.8574 | 2.9 | (3,-1,-2,1) |
| 49.05 | 1.8574 | 1.5 | (2,1,-3,1) |
| 50.65 | 1.8021 | 5.1 | (2,-2,0,2) |
| 50.65 | 1.8021 | 10.3 | (2,0,-2,2) |
| 60.40 | 1.5325 | 10.8 | (4,-2,-2,0) |
| 60.40 | 1.5325 | 5.4 | (2,2,-4,0) |
| 67.21 | 1.3929 | 5.9 | (2,-2,0,3) |
| 67.21 | 1.3929 | 11.8 | (2,0,-2,3) |
| 71.02 | 1.3272 | 1.7 | (4,0,-4,0) |
| 72.75 | 1.3000 | 11.9 | (4,-2,-2,2) |
| 72.75 | 1.3000 | 5.9 | (2,2,-4,2) |
| 73.98 | 1.2812 | 4.2 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
0.17388
eV/atom
Energy/atom
-2.31153
eV/atom
Energy above Hull
0.1739
eV/atom
Uncorrected Energy
-2.3115
eV/atom
Volume/atom
19.97
ų
c/a Ratio
0.8008
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3960
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.667
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016317
Reference Citation
The crystal structure and related material properties of Mg7Fe were obtained from the Materials Project database (MP-ID: mp-1016317, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg7Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13017897
_cell_length_b 6.13017897
_cell_length_c 4.90889300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Fe
_chemical_formula_sum 'Mg7 Fe1'
_cell_volume 159.75720715
_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
Mg Mg0 1 0.50035200 0.00070300 0.00000000 1.0
Mg Mg1 1 0.50035200 0.49964800 0.00000000 1.0
Mg Mg2 1 0.99929700 0.49964800 0.00000000 1.0
Mg Mg3 1 0.31374900 0.15687500 0.50000000 1.0
Mg Mg4 1 0.84312500 0.15687500 0.50000000 1.0
Mg Mg5 1 0.84312500 0.68625100 0.50000000 1.0
Mg Mg6 1 0.33333300 0.66666700 0.50000000 1.0
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1.0
