Basic Information
Formula
Mg6FeSb
MP-ID
mp-1022130
Elements
3
Sites
16
Density
3.4516
g/cm³
Volume
311.20
ų
Cell a
4.8466
Å
Cell b
6.0911
Å
Cell c
10.5417
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 |
|---|---|---|---|
| 16.81 | 5.2740 | 13.7 | (0,1,1) |
| 16.82 | 5.2709 | 40.7 | (0,0,2) |
| 18.31 | 4.8466 | 32.2 | (1,0,0) |
| 24.95 | 3.5686 | 17.1 | (1,1,1) |
| 24.96 | 3.5676 | 29.5 | (1,0,2) |
| 29.33 | 3.0455 | 10.4 | (0,2,0) |
| 29.34 | 3.0437 | 4.6 | (0,1,3) |
| 34.00 | 2.6370 | 34.0 | (0,2,2) |
| 34.02 | 2.6354 | 16.7 | (0,0,4) |
| 34.79 | 2.5787 | 12.7 | (1,2,0) |
| 34.81 | 2.5776 | 6.1 | (1,1,3) |
| 37.10 | 2.4233 | 36.7 | (2,0,0) |
| 38.88 | 2.3163 | 100.0 | (1,2,2) |
| 38.90 | 2.3153 | 50.4 | (1,0,4) |
| 40.99 | 2.2020 | 3.1 | (2,1,1) |
| 40.99 | 2.2018 | 8.5 | (2,0,2) |
| 45.50 | 1.9937 | 2.1 | (0,3,1) |
| 45.52 | 1.9929 | 5.5 | (0,2,4) |
| 45.53 | 1.9924 | 2.2 | (0,1,5) |
| 47.98 | 1.8963 | 5.2 | (2,2,0) |
| 47.99 | 1.8958 | 2.5 | (2,1,3) |
| 49.43 | 1.8438 | 1.5 | (1,3,1) |
| 49.45 | 1.8431 | 10.0 | (1,2,4) |
| 49.46 | 1.8427 | 1.4 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.11143
eV/atom
Energy/atom
-2.68630
eV/atom
Energy above Hull
0.2452
eV/atom
Uncorrected Energy
-2.6623
eV/atom
Volume/atom
19.45
ų
c/a Ratio
2.1751
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5307
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.014560
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
0.625
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-1022130
Reference Citation
The crystal structure and related material properties of Mg6FeSb were obtained from the Materials Project database (MP-ID: mp-1022130, 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_Mg6FeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84661900
_cell_length_b 6.09104500
_cell_length_c 10.54171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6FeSb
_chemical_formula_sum 'Mg12 Fe2 Sb2'
_cell_volume 311.20155133
_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 0.00000000 0.24763300 0.58338600 1.0
Mg Mg1 1 0.00000000 0.75236700 0.58338600 1.0
Mg Mg2 1 0.50000000 0.26759700 0.41439700 1.0
Mg Mg3 1 0.50000000 0.73240300 0.41439700 1.0
Mg Mg4 1 0.50000000 0.00000000 0.67533200 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16249900 1.0
Mg Mg6 1 0.00000000 0.74763300 0.08338600 1.0
Mg Mg7 1 0.00000000 0.25236700 0.08338600 1.0
Mg Mg8 1 0.50000000 0.76759700 0.91439700 1.0
Mg Mg9 1 0.50000000 0.23240300 0.91439700 1.0
Mg Mg10 1 0.50000000 0.50000000 0.17533200 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66249900 1.0
Fe Fe12 1 0.00000000 0.00000000 0.83476600 1.0
Fe Fe13 1 0.00000000 0.50000000 0.33476600 1.0
Sb Sb14 1 0.00000000 0.00000000 0.33184000 1.0
Sb Sb15 1 0.00000000 0.50000000 0.83184000 1.0
