Basic Information
Formula
Mg6NbBi
MP-ID
mp-1016593
Elements
3
Sites
16
Density
4.1795
g/cm³
Volume
355.76
ų
Cell a
5.1260
Å
Cell b
6.4143
Å
Cell c
10.8202
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 |
|---|---|---|---|
| 16.06 | 5.5177 | 100.0 | (0,1,1) |
| 16.38 | 5.4101 | 22.9 | (0,0,2) |
| 17.30 | 5.1260 | 9.7 | (1,0,0) |
| 23.69 | 3.7555 | 41.4 | (1,1,1) |
| 23.91 | 3.7210 | 41.1 | (1,0,2) |
| 27.82 | 3.2072 | 17.7 | (0,2,0) |
| 28.39 | 3.1438 | 6.4 | (0,1,3) |
| 32.45 | 2.7588 | 24.0 | (0,2,2) |
| 32.94 | 2.7189 | 4.5 | (1,2,0) |
| 33.12 | 2.7051 | 10.4 | (0,0,4) |
| 33.44 | 2.6799 | 44.0 | (1,1,3) |
| 35.01 | 2.5630 | 32.5 | (2,0,0) |
| 37.00 | 2.4293 | 84.2 | (1,2,2) |
| 37.60 | 2.3924 | 41.6 | (1,0,4) |
| 38.74 | 2.3245 | 23.7 | (2,1,1) |
| 38.88 | 2.3162 | 5.8 | (2,0,2) |
| 43.13 | 2.0976 | 9.2 | (0,3,1) |
| 43.78 | 2.0678 | 4.4 | (0,2,4) |
| 44.17 | 2.0505 | 8.3 | (0,1,5) |
| 45.29 | 2.0022 | 9.7 | (2,2,0) |
| 45.67 | 1.9865 | 3.9 | (2,1,3) |
| 46.80 | 1.9413 | 6.6 | (1,3,1) |
| 47.41 | 1.9176 | 13.5 | (1,2,4) |
| 47.77 | 1.9038 | 6.8 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.13307
eV/atom
Energy/atom
-2.83870
eV/atom
Energy above Hull
0.1889
eV/atom
Uncorrected Energy
-2.8387
eV/atom
Volume/atom
22.24
ų
c/a Ratio
2.1109
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6851
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004740
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
0.703
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-1016593
Reference Citation
The crystal structure and related material properties of Mg6NbBi were obtained from the Materials Project database (MP-ID: mp-1016593, 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_Mg6NbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12596100
_cell_length_b 6.41431900
_cell_length_c 10.82023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NbBi
_chemical_formula_sum 'Mg12 Nb2 Bi2'
_cell_volume 355.76434862
_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 0.24163100 0.08052200 1.0
Mg Mg1 1 0.00000000 0.75836900 0.08052200 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83479500 1.0
Mg Mg3 1 0.50000000 0.24371400 0.91515300 1.0
Mg Mg4 1 0.50000000 0.75628600 0.91515300 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66638600 1.0
Mg Mg6 1 0.00000000 0.74163100 0.58052200 1.0
Mg Mg7 1 0.00000000 0.25836900 0.58052200 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33479500 1.0
Mg Mg9 1 0.50000000 0.74371400 0.41515300 1.0
Mg Mg10 1 0.50000000 0.25628600 0.41515300 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16638600 1.0
Nb Nb12 1 0.00000000 0.50000000 0.33648000 1.0
Nb Nb13 1 0.00000000 0.00000000 0.83648000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.17099000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.67099000 1.0
