Basic Information
Formula
Mg6FeBi
MP-ID
mp-1022117
Elements
3
Sites
16
Density
3.9390
g/cm³
Volume
346.24
ų
Cell a
5.0050
Å
Cell b
6.3294
Å
Cell c
10.9297
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 |
|---|---|---|---|
| 16.18 | 5.4773 | 100.0 | (0,1,1) |
| 16.22 | 5.4649 | 31.1 | (0,0,2) |
| 17.72 | 5.0050 | 22.9 | (1,0,0) |
| 24.09 | 3.6948 | 64.8 | (1,1,1) |
| 24.11 | 3.6909 | 47.5 | (1,0,2) |
| 28.20 | 3.1647 | 17.2 | (0,2,0) |
| 28.26 | 3.1575 | 16.0 | (0,1,3) |
| 32.70 | 2.7387 | 30.0 | (0,2,2) |
| 32.78 | 2.7324 | 15.8 | (0,0,4) |
| 33.50 | 2.6749 | 10.3 | (1,2,0) |
| 33.56 | 2.6705 | 42.6 | (1,1,3) |
| 35.88 | 2.5025 | 35.1 | (2,0,0) |
| 37.43 | 2.4025 | 97.4 | (1,2,2) |
| 37.50 | 2.3983 | 46.8 | (1,0,4) |
| 39.59 | 2.2762 | 23.0 | (2,1,1) |
| 39.61 | 2.2753 | 7.4 | (2,0,2) |
| 43.70 | 2.0716 | 9.7 | (0,3,1) |
| 43.77 | 2.0682 | 8.4 | (0,2,4) |
| 43.82 | 2.0662 | 11.1 | (0,1,5) |
| 46.25 | 1.9630 | 9.2 | (2,2,0) |
| 46.29 | 1.9612 | 9.0 | (2,1,3) |
| 47.50 | 1.9141 | 9.6 | (1,3,1) |
| 47.57 | 1.9114 | 12.5 | (1,2,4) |
| 47.61 | 1.9099 | 8.0 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.14714
eV/atom
Energy/atom
-2.62072
eV/atom
Energy above Hull
0.2030
eV/atom
Uncorrected Energy
-2.6207
eV/atom
Volume/atom
21.64
ų
c/a Ratio
2.1838
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.7446
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013700
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
0.653
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-1022117
Reference Citation
The crystal structure and related material properties of Mg6FeBi were obtained from the Materials Project database (MP-ID: mp-1022117, 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_Mg6FeBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00497700
_cell_length_b 6.32943900
_cell_length_c 10.92970600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6FeBi
_chemical_formula_sum 'Mg12 Fe2 Bi2'
_cell_volume 346.23884050
_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 0.23666000 0.07705500 1.0
Mg Mg1 1 0.00000000 0.76334000 0.07705500 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83395500 1.0
Mg Mg3 1 0.50000000 0.23777000 0.91263600 1.0
Mg Mg4 1 0.50000000 0.76223000 0.91263600 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66846700 1.0
Mg Mg6 1 0.00000000 0.73666000 0.57705500 1.0
Mg Mg7 1 0.00000000 0.26334000 0.57705500 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33395500 1.0
Mg Mg9 1 0.50000000 0.73777000 0.41263600 1.0
Mg Mg10 1 0.50000000 0.26223000 0.41263600 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16846700 1.0
Fe Fe12 1 0.00000000 0.50000000 0.34742000 1.0
Fe Fe13 1 0.00000000 0.00000000 0.84742000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.17077500 1.0
Bi Bi15 1 0.50000000 0.00000000 0.67077500 1.0
