Basic Information
Formula
LaMg6Fe
MP-ID
mp-1022235
Elements
3
Sites
16
Density
3.1397
g/cm³
Volume
360.25
ų
Cell a
4.8244
Å
Cell b
6.3463
Å
Cell c
11.7666
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
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 |
|---|---|---|---|
| 15.06 | 5.8833 | 37.7 | (0,0,2) |
| 15.87 | 5.5856 | 100.0 | (0,1,1) |
| 18.39 | 4.8244 | 10.8 | (1,0,0) |
| 23.85 | 3.7305 | 26.0 | (1,0,2) |
| 24.38 | 3.6511 | 30.6 | (1,1,1) |
| 26.72 | 3.3364 | 18.6 | (0,1,3) |
| 28.12 | 3.1731 | 13.9 | (0,2,0) |
| 30.39 | 2.9417 | 2.0 | (0,0,4) |
| 32.05 | 2.7928 | 58.0 | (0,2,2) |
| 32.63 | 2.7441 | 34.9 | (1,1,3) |
| 33.81 | 2.6511 | 4.9 | (1,2,0) |
| 35.75 | 2.5116 | 77.9 | (1,0,4) |
| 37.20 | 2.4170 | 80.6 | (1,2,2) |
| 37.28 | 2.4122 | 38.5 | (2,0,0) |
| 40.41 | 2.2319 | 6.6 | (2,0,2) |
| 40.75 | 2.2145 | 18.8 | (2,1,1) |
| 40.90 | 2.2065 | 5.6 | (0,1,5) |
| 41.88 | 2.1573 | 2.3 | (0,2,4) |
| 43.46 | 2.0820 | 8.2 | (0,3,1) |
| 45.19 | 2.0066 | 20.1 | (1,1,5) |
| 46.09 | 1.9693 | 13.4 | (1,2,4) |
| 46.30 | 1.9611 | 1.8 | (0,0,6) |
| 46.45 | 1.9548 | 8.3 | (2,1,3) |
| 47.34 | 1.9203 | 6.6 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.21447
eV/atom
Energy/atom
-2.68413
eV/atom
Energy above Hull
0.2694
eV/atom
Uncorrected Energy
-2.6841
eV/atom
Volume/atom
22.52
ų
c/a Ratio
2.4390
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5359
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.012590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.609
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022235
Reference Citation
The crystal structure and related material properties of LaMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022235, 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_LaMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82437300
_cell_length_b 6.34625400
_cell_length_c 11.76659400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Fe
_chemical_formula_sum 'La2 Mg12 Fe2'
_cell_volume 360.25423673
_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
La La0 1 0.50000000 0.50000000 0.20452200 1.0
La La1 1 0.50000000 0.00000000 0.70452200 1.0
Mg Mg2 1 0.00000000 0.75637000 0.06698400 1.0
Mg Mg3 1 0.00000000 0.24363000 0.06698400 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32113100 1.0
Mg Mg5 1 0.50000000 0.25126100 0.42964100 1.0
Mg Mg6 1 0.50000000 0.74873900 0.42964100 1.0
Mg Mg7 1 0.50000000 0.00000000 0.15853500 1.0
Mg Mg8 1 0.00000000 0.25637000 0.56698400 1.0
Mg Mg9 1 0.00000000 0.74363000 0.56698400 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82113100 1.0
Mg Mg11 1 0.50000000 0.75126100 0.92964100 1.0
Mg Mg12 1 0.50000000 0.24873900 0.92964100 1.0
Mg Mg13 1 0.50000000 0.50000000 0.65853500 1.0
Fe Fe14 1 0.00000000 0.50000000 0.32256000 1.0
Fe Fe15 1 0.00000000 0.00000000 0.82256000 1.0
