Basic Information
Formula
Mg6NbCu
MP-ID
mp-1022078
Elements
3
Sites
16
Density
3.1728
g/cm³
Volume
316.41
ų
Cell a
4.8366
Å
Cell b
6.0525
Å
Cell c
10.8085
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 |
|---|---|---|---|
| 16.40 | 5.4043 | 23.6 | (0,0,2) |
| 16.79 | 5.2809 | 71.5 | (0,1,1) |
| 18.34 | 4.8366 | 1.9 | (1,0,0) |
| 24.70 | 3.6040 | 16.6 | (1,0,2) |
| 24.96 | 3.5668 | 10.2 | (1,1,1) |
| 28.84 | 3.0959 | 3.4 | (0,1,3) |
| 29.52 | 3.0263 | 10.2 | (0,2,0) |
| 33.15 | 2.7021 | 6.8 | (0,0,4) |
| 33.95 | 2.6405 | 37.0 | (0,2,2) |
| 34.39 | 2.6075 | 24.2 | (1,1,3) |
| 37.18 | 2.4183 | 42.9 | (2,0,0) |
| 38.15 | 2.3590 | 68.7 | (1,0,4) |
| 38.86 | 2.3176 | 100.0 | (1,2,2) |
| 40.88 | 2.2074 | 4.6 | (2,0,2) |
| 41.05 | 2.1987 | 14.8 | (2,1,1) |
| 44.51 | 2.0358 | 1.3 | (0,1,5) |
| 45.75 | 1.9833 | 4.4 | (0,3,1) |
| 47.72 | 1.9058 | 1.7 | (2,1,3) |
| 48.17 | 1.8892 | 5.1 | (2,2,0) |
| 48.52 | 1.8763 | 9.9 | (1,1,5) |
| 48.96 | 1.8605 | 10.9 | (1,2,4) |
| 49.68 | 1.8350 | 2.8 | (1,3,1) |
| 50.66 | 1.8020 | 3.9 | (2,0,4) |
| 50.68 | 1.8014 | 1.4 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.19321
eV/atom
Energy/atom
-2.80471
eV/atom
Energy above Hull
0.2302
eV/atom
Uncorrected Energy
-2.8047
eV/atom
Volume/atom
19.78
ų
c/a Ratio
2.2347
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.675
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-1022078
Reference Citation
The crystal structure and related material properties of Mg6NbCu were obtained from the Materials Project database (MP-ID: mp-1022078, 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_Mg6NbCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83660600
_cell_length_b 6.05254400
_cell_length_c 10.80851100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NbCu
_chemical_formula_sum 'Mg12 Nb2 Cu2'
_cell_volume 316.40587182
_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 0.74126500 0.08551600 1.0
Mg Mg1 1 0.00000000 0.25873500 0.08551600 1.0
Mg Mg2 1 0.00000000 0.00000000 0.33061900 1.0
Mg Mg3 1 0.50000000 0.25742100 0.41861000 1.0
Mg Mg4 1 0.50000000 0.74257900 0.41861000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16686900 1.0
Mg Mg6 1 0.00000000 0.24126500 0.58551600 1.0
Mg Mg7 1 0.00000000 0.75873500 0.58551600 1.0
Mg Mg8 1 0.00000000 0.50000000 0.83061900 1.0
Mg Mg9 1 0.50000000 0.75742100 0.91861000 1.0
Mg Mg10 1 0.50000000 0.24257900 0.91861000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66686900 1.0
Nb Nb12 1 0.50000000 0.50000000 0.17795900 1.0
Nb Nb13 1 0.50000000 0.00000000 0.67795900 1.0
Cu Cu14 1 0.00000000 0.50000000 0.31630000 1.0
Cu Cu15 1 0.00000000 0.00000000 0.81630000 1.0
