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Tm10(GaBi)3

Alexandria ALEX

Alex-ID: agm005670175 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tm10(GaBi)3
Alex-ID
agm005670175
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
426.43
ų
Cell a
6.4556
Å
Cell b
8.7336
Å
Cell c
8.7336
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm10(GaBi)3
Tm
10.00 · 62.5%
Ga
3.00 · 18.8%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.5708
eV/atom
Corrected total energy
-74.5785
eV
Raw total energy
-74.5785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7052
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Tm5Ga2Bi Tm5Bi3

Computed at

2023-06-19 14:33:00.583260

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: agm005670175).

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 agm005670175
data_agm005670175
_cell_length_a     6.45556
_cell_length_b     8.73361
_cell_length_c     8.73362
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.43459
_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 0.23562 0.66667 0.33333 1.00000
  Tm2 Tm 0.23562 0.33333 0.66667 1.00000
  Tm3 Tm 0.76438 0.33333 0.66667 1.00000
  Tm4 Tm 0.76438 0.66667 0.33333 1.00000
  Tm5 Tm 0.50000 0.00000 0.76578 1.00000
  Tm6 Tm 0.50000 0.76578 1.00000 1.00000
  Tm7 Tm 0.50000 0.23422 0.23422 1.00000
  Tm8 Tm 0.00000 1.00000 0.23752 1.00000
  Tm9 Tm 0.00000 0.23752 0.00000 1.00000
  Tm10 Tm 0.00000 0.76248 0.76248 1.00000
  Ga1 Ga 0.00000 1.00000 0.60760 1.00000
  Ga2 Ga 0.00000 0.60760 0.00000 1.00000
  Ga3 Ga 0.00000 0.39240 0.39240 1.00000
  Bi1 Bi 0.50000 1.00000 0.40009 1.00000
  Bi2 Bi 0.50000 0.40009 0.00000 1.00000
  Bi3 Bi 0.50000 0.59991 0.59991 1.00000
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