Basic Information
Formula
Mg6NbCr
MP-ID
mp-1016595
Elements
3
Sites
16
Density
2.9538
g/cm³
Volume
326.89
ų
Cell a
4.9764
Å
Cell b
6.0384
Å
Cell c
10.8782
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 |
|---|---|---|---|
| 16.30 | 5.4391 | 36.1 | (0,0,2) |
| 16.79 | 5.2796 | 10.4 | (0,1,1) |
| 17.82 | 4.9764 | 25.3 | (1,0,0) |
| 24.24 | 3.6716 | 20.7 | (1,0,2) |
| 24.58 | 3.6213 | 7.9 | (1,1,1) |
| 28.72 | 3.1086 | 2.8 | (0,1,3) |
| 29.59 | 3.0192 | 7.2 | (0,2,0) |
| 32.94 | 2.7196 | 15.1 | (0,0,4) |
| 33.96 | 2.6398 | 33.1 | (0,2,2) |
| 34.00 | 2.6365 | 3.6 | (1,1,3) |
| 34.75 | 2.5813 | 9.3 | (1,2,0) |
| 36.10 | 2.4882 | 40.2 | (2,0,0) |
| 37.69 | 2.3864 | 57.2 | (1,0,4) |
| 38.61 | 2.3320 | 100.0 | (1,2,2) |
| 39.84 | 2.2627 | 7.2 | (2,0,2) |
| 40.06 | 2.2508 | 2.4 | (2,1,1) |
| 44.86 | 2.0207 | 3.3 | (0,2,4) |
| 46.76 | 1.9426 | 1.5 | (2,1,3) |
| 47.34 | 1.9202 | 3.7 | (2,2,0) |
| 48.07 | 1.8930 | 1.6 | (1,1,5) |
| 48.63 | 1.8722 | 8.9 | (1,2,4) |
| 49.57 | 1.8391 | 1.4 | (1,3,1) |
| 49.66 | 1.8358 | 9.0 | (2,0,4) |
| 50.33 | 1.8130 | 1.5 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.30573
eV/atom
Energy/atom
-3.38641
eV/atom
Energy above Hull
0.3113
eV/atom
Uncorrected Energy
-3.3864
eV/atom
Volume/atom
20.43
ų
c/a Ratio
2.1860
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.3612
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.016400
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
C
Score
0.629
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-1016595
Reference Citation
The crystal structure and related material properties of Mg6NbCr were obtained from the Materials Project database (MP-ID: mp-1016595, 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_Mg6NbCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97640300
_cell_length_b 6.03841500
_cell_length_c 10.87819900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NbCr
_chemical_formula_sum 'Mg12 Nb2 Cr2'
_cell_volume 326.88538205
_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 0.50000000 0.24697800 0.41876100 1.0
Mg Mg1 1 0.50000000 0.75302200 0.41876100 1.0
Mg Mg2 1 0.00000000 0.75258400 0.08801400 1.0
Mg Mg3 1 0.00000000 0.24741600 0.08801400 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32509600 1.0
Mg Mg5 1 0.00000000 0.50000000 0.32498200 1.0
Mg Mg6 1 0.50000000 0.74697800 0.91876100 1.0
Mg Mg7 1 0.50000000 0.25302200 0.91876100 1.0
Mg Mg8 1 0.00000000 0.25258400 0.58801400 1.0
Mg Mg9 1 0.00000000 0.74741600 0.58801400 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82509600 1.0
Mg Mg11 1 0.00000000 0.00000000 0.82498200 1.0
Nb Nb12 1 0.50000000 0.00000000 0.17047900 1.0
Nb Nb13 1 0.50000000 0.50000000 0.67047900 1.0
Cr Cr14 1 0.50000000 0.50000000 0.16588900 1.0
Cr Cr15 1 0.50000000 0.00000000 0.66588900 1.0
