Basic Information
Formula
LaMg6Fe
MP-ID
mp-1022315
Elements
3
Sites
16
Density
3.1180
g/cm³
Volume
362.76
ų
Cell a
5.0135
Å
Cell b
5.8107
Å
Cell c
12.4526
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 |
|---|---|---|---|
| 14.22 | 6.2263 | 74.2 | (0,0,2) |
| 16.84 | 5.2656 | 26.6 | (0,1,1) |
| 17.69 | 5.0135 | 46.0 | (1,0,0) |
| 22.77 | 3.9049 | 44.0 | (1,0,2) |
| 24.52 | 3.6309 | 32.7 | (1,1,1) |
| 26.39 | 3.3776 | 12.8 | (0,1,3) |
| 28.68 | 3.1131 | 16.0 | (0,0,4) |
| 30.78 | 2.9053 | 12.0 | (0,2,0) |
| 31.95 | 2.8012 | 34.0 | (1,1,3) |
| 33.89 | 2.6447 | 79.6 | (1,0,4) |
| 34.05 | 2.6328 | 47.4 | (0,2,2) |
| 35.72 | 2.5137 | 15.9 | (1,2,0) |
| 35.82 | 2.5067 | 46.9 | (2,0,0) |
| 38.63 | 2.3309 | 100.0 | (1,2,2) |
| 38.72 | 2.3254 | 12.6 | (2,0,2) |
| 39.36 | 2.2891 | 17.3 | (0,1,5) |
| 39.83 | 2.2634 | 6.4 | (2,1,1) |
| 42.56 | 2.1241 | 7.7 | (0,2,4) |
| 43.46 | 2.0823 | 12.4 | (1,1,5) |
| 43.61 | 2.0754 | 1.0 | (0,0,6) |
| 45.04 | 2.0129 | 6.2 | (2,1,3) |
| 46.43 | 1.9558 | 10.2 | (1,2,4) |
| 46.51 | 1.9525 | 8.3 | (2,0,4) |
| 47.41 | 1.9176 | 5.5 | (1,0,6) |
Energy Properties
Formation Energy/atom
0.19252
eV/atom
Energy/atom
-2.70609
eV/atom
Energy above Hull
0.2475
eV/atom
Uncorrected Energy
-2.7061
eV/atom
Volume/atom
22.67
ų
c/a Ratio
2.4838
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2504
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.011720
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
B
Score
0.624
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-1022315
Reference Citation
The crystal structure and related material properties of LaMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022315, 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_LaMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01348400
_cell_length_b 5.81065900
_cell_length_c 12.45256300
_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 362.76365619
_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 0.18682400 1.0
La La1 1 0.50000000 0.00000000 0.68682400 1.0
Mg Mg2 1 0.50000000 0.25271700 0.43730200 1.0
Mg Mg3 1 0.50000000 0.74728300 0.43730200 1.0
Mg Mg4 1 0.00000000 0.76085300 0.07712100 1.0
Mg Mg5 1 0.00000000 0.23914700 0.07712100 1.0
Mg Mg6 1 0.00000000 0.00000000 0.29174100 1.0
Mg Mg7 1 0.00000000 0.50000000 0.35083200 1.0
Mg Mg8 1 0.50000000 0.75271700 0.93730200 1.0
Mg Mg9 1 0.50000000 0.24728300 0.93730200 1.0
Mg Mg10 1 0.00000000 0.26085300 0.57712100 1.0
Mg Mg11 1 0.00000000 0.73914700 0.57712100 1.0
Mg Mg12 1 0.00000000 0.50000000 0.79174100 1.0
Mg Mg13 1 0.00000000 0.00000000 0.85083200 1.0
Fe Fe14 1 0.50000000 0.00000000 0.14175200 1.0
Fe Fe15 1 0.50000000 0.50000000 0.64175200 1.0
