Mg7Nb
Traditional Materials TRAMP-ID: mp-1016331 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg7Nb
MP-ID
mp-1016331
Elements
2
Sites
8
Density
2.5308
g/cm³
Volume
172.59
ų
Cell a
6.3101
Å
Cell b
6.3101
Å
Cell c
5.0049
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 16.22 | 5.4647 | 39.2 | (1,0,-1,0) |
| 17.72 | 5.0049 | 9.4 | (0,0,0,1) |
| 24.11 | 3.6909 | 24.0 | (1,0,-1,1) |
| 28.29 | 3.1551 | 9.2 | (2,-1,-1,0) |
| 32.78 | 2.7324 | 28.5 | (2,0,-2,0) |
| 33.58 | 2.6690 | 11.3 | (2,-1,-1,1) |
| 35.89 | 2.5025 | 24.8 | (0,0,0,2) |
| 37.50 | 2.3983 | 100.0 | (2,0,-2,1) |
| 39.61 | 2.2753 | 8.1 | (1,0,-1,2) |
| 43.83 | 2.0655 | 4.1 | (3,-1,-2,0) |
| 46.31 | 1.9606 | 4.6 | (2,-1,-1,2) |
| 47.63 | 1.9093 | 10.6 | (3,-1,-2,1) |
| 49.38 | 1.8455 | 5.8 | (2,-2,0,2) |
| 49.38 | 1.8455 | 11.5 | (2,0,-2,2) |
| 50.08 | 1.8216 | 1.3 | (3,0,-3,0) |
| 53.54 | 1.7117 | 3.1 | (3,0,-3,1) |
| 57.78 | 1.5956 | 2.1 | (1,0,-1,3) |
| 57.89 | 1.5930 | 3.6 | (3,-1,-2,2) |
| 58.51 | 1.5775 | 11.2 | (4,-2,-2,0) |
| 58.51 | 1.5775 | 5.6 | (2,2,-4,0) |
| 61.15 | 1.5157 | 1.4 | (4,-1,-3,0) |
| 61.65 | 1.5046 | 2.0 | (4,-2,-2,1) |
| 63.03 | 1.4748 | 1.8 | (2,-1,-1,3) |
| 63.13 | 1.4727 | 1.2 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.18168
eV/atom
Energy/atom
-2.50765
eV/atom
Energy above Hull
0.1817
eV/atom
Uncorrected Energy
-2.5076
eV/atom
Volume/atom
21.57
ų
c/a Ratio
0.7932
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.741
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016331
Reference Citation
The crystal structure and related material properties of Mg7Nb were obtained from the Materials Project database (MP-ID: mp-1016331, 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_Mg7Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31014263
_cell_length_b 6.31014263
_cell_length_c 5.00494100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Nb
_chemical_formula_sum 'Mg7 Nb1'
_cell_volume 172.58693521
_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 0.83192600 0.66385200 0.50000000 1.0
Mg Mg1 1 0.33614800 0.16807400 0.50000000 1.0
Mg Mg2 1 0.83192600 0.16807400 0.50000000 1.0
Mg Mg3 1 0.49245700 0.50754300 0.00000000 1.0
Mg Mg4 1 0.01508600 0.50754300 0.00000000 1.0
Mg Mg5 1 0.49245700 0.98491400 0.00000000 1.0
Mg Mg6 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb7 1 0.33333300 0.66666700 0.50000000 1.0
