Basic Information
Formula
NaMg6Ni
MP-ID
mp-1022005
Elements
3
Sites
16
Density
2.2499
g/cm³
Volume
335.84
ų
Cell a
4.9554
Å
Cell b
6.2926
Å
Cell c
10.7701
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 |
|---|---|---|---|
| 16.31 | 5.4332 | 18.7 | (0,1,1) |
| 16.46 | 5.3851 | 9.7 | (0,0,2) |
| 17.90 | 4.9554 | 5.8 | (1,0,0) |
| 24.31 | 3.6613 | 8.4 | (1,1,1) |
| 24.41 | 3.6465 | 5.8 | (1,0,2) |
| 28.37 | 3.1463 | 1.8 | (0,2,0) |
| 28.63 | 3.1183 | 4.9 | (0,1,3) |
| 32.97 | 2.7166 | 16.2 | (0,2,2) |
| 33.28 | 2.6925 | 18.3 | (0,0,4) |
| 33.74 | 2.6562 | 2.3 | (1,2,0) |
| 33.97 | 2.6392 | 4.2 | (1,1,3) |
| 36.26 | 2.4777 | 34.7 | (2,0,0) |
| 37.76 | 2.3821 | 100.0 | (1,2,2) |
| 38.03 | 2.3659 | 30.3 | (1,0,4) |
| 39.99 | 2.2544 | 3.9 | (2,1,1) |
| 40.06 | 2.2509 | 2.0 | (2,0,2) |
| 44.28 | 2.0457 | 1.6 | (0,2,4) |
| 44.46 | 2.0379 | 2.2 | (0,1,5) |
| 46.83 | 1.9399 | 2.4 | (2,1,3) |
| 47.84 | 1.9013 | 2.9 | (1,3,1) |
| 48.12 | 1.8909 | 4.2 | (1,2,4) |
| 48.29 | 1.8848 | 2.9 | (1,1,5) |
| 49.81 | 1.8307 | 9.6 | (2,2,2) |
| 50.03 | 1.8232 | 11.0 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.13694
eV/atom
Energy/atom
-1.97615
eV/atom
Energy above Hull
0.1943
eV/atom
Uncorrected Energy
-1.9761
eV/atom
Volume/atom
20.99
ų
c/a Ratio
2.1734
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.659
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-1022005
Reference Citation
The crystal structure and related material properties of NaMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022005, 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_NaMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95540600
_cell_length_b 6.29261500
_cell_length_c 10.77013400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg6Ni
_chemical_formula_sum 'Na2 Mg12 Ni2'
_cell_volume 335.83929555
_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
Na Na0 1 0.50000000 0.50000000 0.16755700 1.0
Na Na1 1 0.50000000 0.00000000 0.66755700 1.0
Mg Mg2 1 0.00000000 0.24160200 0.07810700 1.0
Mg Mg3 1 0.00000000 0.75839800 0.07810700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83444300 1.0
Mg Mg5 1 0.50000000 0.23335800 0.90749300 1.0
Mg Mg6 1 0.50000000 0.76664200 0.90749300 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66394700 1.0
Mg Mg8 1 0.00000000 0.74160200 0.57810700 1.0
Mg Mg9 1 0.00000000 0.25839800 0.57810700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33444300 1.0
Mg Mg11 1 0.50000000 0.73335800 0.40749300 1.0
Mg Mg12 1 0.50000000 0.26664200 0.40749300 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16394700 1.0
Ni Ni14 1 0.00000000 0.50000000 0.36285300 1.0
Ni Ni15 1 0.00000000 0.00000000 0.86285300 1.0
