Basic Information
Formula
Mg6NiSn
MP-ID
mp-1021896
Elements
3
Sites
16
Density
3.2921
g/cm³
Volume
326.08
ų
Cell a
4.8728
Å
Cell b
6.2688
Å
Cell c
10.6747
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 | 5.4056 | 10.0 | (0,1,1) |
| 16.61 | 5.3374 | 40.2 | (0,0,2) |
| 18.21 | 4.8728 | 30.9 | (1,0,0) |
| 24.60 | 3.6193 | 12.6 | (1,1,1) |
| 24.74 | 3.5986 | 28.8 | (1,0,2) |
| 28.48 | 3.1344 | 10.9 | (0,2,0) |
| 28.85 | 3.0945 | 3.4 | (0,1,3) |
| 33.15 | 2.7028 | 34.3 | (0,2,2) |
| 33.58 | 2.6687 | 16.6 | (0,0,4) |
| 34.01 | 2.6361 | 13.4 | (1,2,0) |
| 34.33 | 2.6123 | 4.7 | (1,1,3) |
| 36.89 | 2.4364 | 34.8 | (2,0,0) |
| 38.07 | 2.3636 | 100.0 | (1,2,2) |
| 38.46 | 2.3406 | 48.7 | (1,0,4) |
| 40.62 | 2.2212 | 2.4 | (2,1,1) |
| 40.71 | 2.2164 | 8.8 | (2,0,2) |
| 44.16 | 2.0507 | 1.8 | (0,3,1) |
| 44.59 | 2.0320 | 5.8 | (0,2,4) |
| 44.85 | 2.0210 | 1.7 | (0,1,5) |
| 47.25 | 1.9236 | 5.6 | (2,2,0) |
| 47.50 | 1.9143 | 2.0 | (2,1,3) |
| 48.14 | 1.8901 | 1.3 | (1,3,1) |
| 48.54 | 1.8754 | 11.2 | (1,2,4) |
| 48.78 | 1.8668 | 1.2 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.00884
eV/atom
Energy/atom
-2.43772
eV/atom
Energy above Hull
0.1289
eV/atom
Uncorrected Energy
-2.4377
eV/atom
Volume/atom
20.38
ų
c/a Ratio
2.1907
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
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
0.743
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-1021896
Reference Citation
The crystal structure and related material properties of Mg6NiSn were obtained from the Materials Project database (MP-ID: mp-1021896, 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 4.87279800
_cell_length_b 6.26882900
_cell_length_c 10.67469500
_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 326.07710513
_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 0.24827900 0.58432300 1.0
Mg Mg1 1 0.50000000 0.75172100 0.58432300 1.0
Mg Mg2 1 0.00000000 0.26610300 0.41331400 1.0
Mg Mg3 1 0.00000000 0.73389700 0.41331400 1.0
Mg Mg4 1 0.00000000 0.00000000 0.67460300 1.0
Mg Mg5 1 0.00000000 0.00000000 0.16446000 1.0
Mg Mg6 1 0.50000000 0.74827900 0.08432300 1.0
Mg Mg7 1 0.50000000 0.25172100 0.08432300 1.0
Mg Mg8 1 0.00000000 0.76610300 0.91331400 1.0
Mg Mg9 1 0.00000000 0.23389700 0.91331400 1.0
Mg Mg10 1 0.00000000 0.50000000 0.17460300 1.0
Mg Mg11 1 0.00000000 0.50000000 0.66446000 1.0
Ni Ni12 1 0.50000000 0.00000000 0.83317300 1.0
Ni Ni13 1 0.50000000 0.50000000 0.33317300 1.0
Sn Sn14 1 0.50000000 0.00000000 0.33249500 1.0
Sn Sn15 1 0.50000000 0.50000000 0.83249500 1.0
