MgNb2
Traditional Materials TRAMP-ID: mp-1063020 · Space group: C2/m (#12)
Basic Information
Formula
MgNb2
MP-ID
mp-1063020
Elements
2
Sites
3
Density
6.0531
g/cm³
Volume
57.64
ų
Cell a
3.0513
Å
Cell b
3.0513
Å
Cell c
7.9216
Å
α Angle
76.63
°
β Angle
76.63
°
γ Angle
54.02
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 11.57 | 7.6502 | 100.0 | (0,0,1) |
| 23.25 | 3.8251 | 14.3 | (0,0,2) |
| 33.08 | 2.7083 | 4.2 | (1,1,1) |
| 34.15 | 2.6253 | 9.3 | (1,1,0) |
| 35.19 | 2.5501 | 59.6 | (0,0,3) |
| 36.12 | 2.4864 | 54.9 | (1,1,2) |
| 36.66 | 2.4511 | 30.0 | (1,0,0) |
| 37.14 | 2.4210 | 59.6 | (1,0,1) |
| 39.06 | 2.3062 | 44.5 | (1,1,-1) |
| 39.96 | 2.2562 | 27.1 | (1,0,-1) |
| 41.27 | 2.1877 | 29.6 | (1,0,2) |
| 42.53 | 2.1255 | 6.5 | (1,1,3) |
| 46.35 | 1.9588 | 31.5 | (1,0,-2) |
| 46.77 | 1.9421 | 2.4 | (1,1,-2) |
| 47.54 | 1.9125 | 3.9 | (0,0,4) |
| 48.28 | 1.8849 | 10.6 | (1,0,3) |
| 55.02 | 1.6690 | 11.0 | (1,0,-3) |
| 56.45 | 1.6300 | 1.6 | (1,1,-3) |
| 57.41 | 1.6051 | 16.1 | (1,0,4) |
| 61.12 | 1.5163 | 10.0 | (2,1,1) |
| 61.75 | 1.5024 | 10.8 | (1,1,5) |
| 62.09 | 1.4950 | 4.0 | (2,1,2) |
| 62.79 | 1.4799 | 12.2 | (2,1,0) |
| 65.43 | 1.4264 | 4.9 | (1,0,-4) |
Energy Properties
Formation Energy/atom
0.27123
eV/atom
Energy/atom
-7.00647
eV/atom
Energy above Hull
0.2712
eV/atom
Uncorrected Energy
-7.0065
eV/atom
Volume/atom
19.21
ų
c/a Ratio
2.5961
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0054
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.687
Family
Binary Alloy
Matrix Element
Nb · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1063020
Reference Citation
The crystal structure and related material properties of MgNb2 were obtained from the Materials Project database (MP-ID: mp-1063020, 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_MgNb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05131662
_cell_length_b 3.05131662
_cell_length_c 7.92155059
_cell_angle_alpha 76.63257312
_cell_angle_beta 76.63257312
_cell_angle_gamma 54.02357252
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNb2
_chemical_formula_sum 'Mg1 Nb2'
_cell_volume 57.64124886
_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 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.82733000 0.82733000 0.66273600 1.0
Nb Nb2 1 0.17267000 0.17267000 0.33726400 1.0
