Basic Information
Formula
Mg6NiSn
MP-ID
mp-1021909
Elements
3
Sites
16
Density
3.3301
g/cm³
Volume
322.36
ų
Cell a
4.8800
Å
Cell b
6.1971
Å
Cell c
10.6594
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 |
|---|---|---|---|
| 16.55 | 5.3575 | 66.7 | (0,1,1) |
| 16.63 | 5.3297 | 16.9 | (0,0,2) |
| 18.18 | 4.8800 | 5.5 | (1,0,0) |
| 24.68 | 3.6077 | 24.2 | (1,1,1) |
| 24.74 | 3.5992 | 25.2 | (1,0,2) |
| 28.81 | 3.0986 | 11.4 | (0,2,0) |
| 28.97 | 3.0824 | 3.7 | (0,1,3) |
| 33.45 | 2.6787 | 27.8 | (0,2,2) |
| 33.63 | 2.6648 | 11.7 | (0,0,4) |
| 34.28 | 2.6158 | 2.5 | (1,2,0) |
| 34.41 | 2.6061 | 28.3 | (1,1,3) |
| 36.84 | 2.4400 | 37.8 | (2,0,0) |
| 38.33 | 2.3482 | 100.0 | (1,2,2) |
| 38.49 | 2.3388 | 52.0 | (1,0,4) |
| 40.63 | 2.2205 | 14.8 | (2,1,1) |
| 40.67 | 2.2185 | 3.8 | (2,0,2) |
| 44.69 | 2.0280 | 5.7 | (0,3,1) |
| 44.86 | 2.0204 | 2.4 | (0,2,4) |
| 44.97 | 2.0159 | 5.2 | (0,1,5) |
| 47.43 | 1.9170 | 5.9 | (2,2,0) |
| 47.53 | 1.9131 | 2.2 | (2,1,3) |
| 48.62 | 1.8727 | 4.1 | (1,3,1) |
| 48.78 | 1.8668 | 9.6 | (1,2,4) |
| 48.88 | 1.8632 | 4.9 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.00637
eV/atom
Energy/atom
-2.44019
eV/atom
Energy above Hull
0.1264
eV/atom
Uncorrected Energy
-2.4402
eV/atom
Volume/atom
20.15
ų
c/a Ratio
2.1843
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
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
0.744
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-1021909
Reference Citation
The crystal structure and related material properties of Mg6NiSn were obtained from the Materials Project database (MP-ID: mp-1021909, 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_Mg6NiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87996400
_cell_length_b 6.19710100
_cell_length_c 10.65937700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NiSn
_chemical_formula_sum 'Mg12 Ni2 Sn2'
_cell_volume 322.35693297
_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 0.25450900 0.41756900 1.0
Mg Mg1 1 0.50000000 0.74549100 0.41756900 1.0
Mg Mg2 1 0.50000000 0.00000000 0.66646400 1.0
Mg Mg3 1 0.00000000 0.25982000 0.58765400 1.0
Mg Mg4 1 0.00000000 0.74018000 0.58765400 1.0
Mg Mg5 1 0.00000000 0.00000000 0.83112200 1.0
Mg Mg6 1 0.50000000 0.75450900 0.91756900 1.0
Mg Mg7 1 0.50000000 0.24549100 0.91756900 1.0
Mg Mg8 1 0.50000000 0.50000000 0.16646400 1.0
Mg Mg9 1 0.00000000 0.75982000 0.08765400 1.0
Mg Mg10 1 0.00000000 0.24018000 0.08765400 1.0
Mg Mg11 1 0.00000000 0.50000000 0.33112200 1.0
Ni Ni12 1 0.50000000 0.00000000 0.16501100 1.0
Ni Ni13 1 0.50000000 0.50000000 0.66501100 1.0
Sn Sn14 1 0.00000000 0.00000000 0.32695600 1.0
Sn Sn15 1 0.00000000 0.50000000 0.82695600 1.0
