Basic Information
Formula
Mg14FeSn
MP-ID
mp-1027907
Elements
3
Sites
16
Density
2.4453
g/cm³
Volume
349.60
ų
Cell a
6.2742
Å
Cell b
6.2849
Å
Cell c
10.2431
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.06
°
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 |
|---|---|---|---|
| 8.63 | 10.2431 | 100.0 | (0,0,1) |
| 16.29 | 5.4398 | 8.4 | (1,-1,0) |
| 16.32 | 5.4305 | 25.0 | (1,0,0) |
| 17.31 | 5.1216 | 20.7 | (0,0,2) |
| 18.47 | 4.8043 | 14.4 | (1,-1,1) |
| 18.49 | 4.7980 | 36.5 | (1,0,1) |
| 23.86 | 3.7289 | 5.0 | (1,-1,2) |
| 23.86 | 3.7289 | 5.0 | (0,1,2) |
| 23.88 | 3.7259 | 18.1 | (1,0,2) |
| 26.10 | 3.4144 | 5.7 | (0,0,3) |
| 28.40 | 3.1424 | 6.4 | (1,-2,0) |
| 28.45 | 3.1371 | 2.8 | (2,-1,0) |
| 29.74 | 3.0042 | 10.6 | (1,-2,1) |
| 29.79 | 2.9996 | 2.8 | (2,-1,1) |
| 29.79 | 2.9996 | 2.8 | (1,1,1) |
| 30.92 | 2.8919 | 5.6 | (1,-1,3) |
| 30.94 | 2.8905 | 9.4 | (1,0,3) |
| 32.93 | 2.7199 | 45.3 | (2,-2,0) |
| 32.99 | 2.7153 | 22.0 | (2,0,0) |
| 33.46 | 2.6785 | 8.3 | (1,-2,2) |
| 33.50 | 2.6751 | 3.9 | (2,-1,2) |
| 34.11 | 2.6288 | 15.2 | (2,-2,1) |
| 34.16 | 2.6246 | 7.5 | (2,0,1) |
| 35.04 | 2.5608 | 64.1 | (0,0,4) |
Energy Properties
Formation Energy/atom
0.07187
eV/atom
Energy/atom
-2.13477
eV/atom
Energy above Hull
0.1032
eV/atom
Uncorrected Energy
-2.1348
eV/atom
Volume/atom
21.85
ų
c/a Ratio
1.6326
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3415
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.754
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027907
Reference Citation
The crystal structure and related material properties of Mg14FeSn were obtained from the Materials Project database (MP-ID: mp-1027907, 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_Mg14FeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27421017
_cell_length_b 6.28487188
_cell_length_c 10.24309618
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.05623328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14FeSn
_chemical_formula_sum 'Mg14 Fe1 Sn1'
_cell_volume 349.59966205
_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 0.16714640 0.33357270 0.62500000 1.0
Mg Mg1 1 0.16795438 0.83397669 0.62500000 1.0
Mg Mg2 1 0.66976306 0.33450389 0.12500000 1.0
Mg Mg3 1 0.66589496 0.33228559 0.62500000 1.0
Mg Mg4 1 0.66976306 0.83525817 0.12500000 1.0
Mg Mg5 1 0.66589496 0.83360836 0.62500000 1.0
Mg Mg6 1 0.32925758 0.17123113 0.36734553 1.0
Mg Mg7 1 0.32925758 0.17123113 0.88265447 1.0
Mg Mg8 1 0.32925758 0.65802744 0.36734553 1.0
Mg Mg9 1 0.32925758 0.65802744 0.88265447 1.0
Mg Mg10 1 0.84165522 0.17082811 0.36846436 1.0
Mg Mg11 1 0.84165522 0.17082811 0.88153564 1.0
Mg Mg12 1 0.83229596 0.66614848 0.37808152 1.0
Mg Mg13 1 0.83229596 0.66614848 0.87191848 1.0
Fe Fe14 1 0.16648412 0.33324156 0.12500000 1.0
Sn Sn15 1 0.16216637 0.83108269 0.12500000 1.0
