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HEAS Data Platform · Materials Science Database

Tm12GaNi6

Alexandria ALEX

Alex-ID: agm006129463 · Space group: Im-3 (#204)

Basic Information

Formula
Tm12GaNi6
Alex-ID
agm006129463
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
428.64
ų
Cell a
8.2270
Å
Cell b
8.2270
Å
Cell c
8.2270
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12GaNi6
Tm
12.00 · 63.2%
Ga
1.00 · 5.3%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.3896
eV/atom
Corrected total energy
-98.7934
eV
Raw total energy
-98.7934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0183
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Tm3Ni Tm36Ga5Ni13 TmNi

Computed at

2023-09-04 01:13:13.723267

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: agm006129463).

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 agm006129463
data_agm006129463
_cell_length_a     8.22696
_cell_length_b     8.22696
_cell_length_c     8.22696
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       428.64342
_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
  Tm1 Tm 0.29955 0.11272 0.81317 1.00000
  Tm2 Tm 0.29955 0.48639 0.18683 1.00000
  Tm3 Tm 0.70045 0.51361 0.81317 1.00000
  Tm4 Tm 0.70045 0.88728 0.18683 1.00000
  Tm5 Tm 0.11272 0.81317 0.29955 1.00000
  Tm6 Tm 0.48639 0.18683 0.29955 1.00000
  Tm7 Tm 0.51361 0.81317 0.70045 1.00000
  Tm8 Tm 0.88728 0.18683 0.70045 1.00000
  Tm9 Tm 0.81317 0.29955 0.11272 1.00000
  Tm10 Tm 0.18683 0.29955 0.48639 1.00000
  Tm11 Tm 0.81317 0.70045 0.51361 1.00000
  Tm12 Tm 0.18683 0.70045 0.88728 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.37506 0.50000 0.87506 1.00000
  Ni2 Ni 0.62494 0.50000 0.12494 1.00000
  Ni3 Ni 0.50000 0.87506 0.37506 1.00000
  Ni4 Ni 0.50000 0.12494 0.62494 1.00000
  Ni5 Ni 0.87506 0.37506 0.50000 1.00000
  Ni6 Ni 0.12494 0.62494 0.50000 1.00000
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