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Mg2Ni3SnH12

Alexandria ALEX

Alex-ID: agm006527366 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Ni3SnH12
Alex-ID
agm006527366
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.97
ų
Cell a
5.7918
Å
Cell b
5.7918
Å
Cell c
5.7918
Å
α angle
65.56
°
β angle
65.56
°
γ angle
65.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ni3SnH12
Mg
2.00 · 11.1%
Ni
3.00 · 16.7%
Sn
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2687
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-62.0916
eV
Raw total energy
-62.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0483
eV
DOS at Fermi level
5.7930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

MgH6 Ni6Sn5 Mg(NiH3)2

Computed at

2024-08-07 18:05:19.211566

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006527366).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006527366
data_agm006527366
_cell_length_a     5.79178
_cell_length_b     5.79178
_cell_length_c     5.79178
_cell_angle_alpha  65.55754
_cell_angle_beta   65.55754
_cell_angle_gamma  65.55754
_cell_volume       153.96858
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.37807 0.37807 0.37807 1.00000
  Mg2 Mg 0.62193 0.62193 0.62193 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11004 0.70273 0.70273 1.00000
  H2 H 0.56100 0.14361 0.14361 1.00000
  H3 H 0.14361 0.14361 0.56100 1.00000
  H4 H 0.70273 0.70273 0.11004 1.00000
  H5 H 0.14361 0.56100 0.14361 1.00000
  H6 H 0.70273 0.11004 0.70273 1.00000
  H7 H 0.88996 0.29727 0.29727 1.00000
  H8 H 0.43900 0.85639 0.85639 1.00000
  H9 H 0.85639 0.85639 0.43900 1.00000
  H10 H 0.29727 0.29727 0.88996 1.00000
  H11 H 0.85639 0.43900 0.85639 1.00000
  H12 H 0.29727 0.88996 0.29727 1.00000
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