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Tm3Th2Bi3

Alexandria ALEX

Alex-ID: agm010021147 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tm3Th2Bi3
Alex-ID
agm010021147
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
484.55
ų
Cell a
9.3332
Å
Cell b
9.3332
Å
Cell c
6.4231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Th2Bi3
Tm
6.00 · 37.5%
Th
4.00 · 25.0%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-88.1273
eV
Raw total energy
-88.1273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Th TmBi

Computed at

2024-09-13 12:45:58.013921

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: agm010021147).

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 agm010021147
data_agm010021147
_cell_length_a     9.33322
_cell_length_b     9.33322
_cell_length_c     6.42309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       484.54858
_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 0.00000 0.25765 0.75000 1.00000
  Tm2 Tm 0.25765 0.00000 0.75000 1.00000
  Tm3 Tm 0.74235 0.74235 0.75000 1.00000
  Tm4 Tm 0.00000 0.74235 0.25000 1.00000
  Tm5 Tm 0.74235 0.00000 0.25000 1.00000
  Tm6 Tm 0.25765 0.25765 0.25000 1.00000
  Th1 Th 0.33333 0.66667 0.00000 1.00000
  Th2 Th 0.66667 0.33333 0.50000 1.00000
  Th3 Th 0.66667 0.33333 0.00000 1.00000
  Th4 Th 0.33333 0.66667 0.50000 1.00000
  Bi1 Bi 0.00000 0.62405 0.75000 1.00000
  Bi2 Bi 0.62405 0.00000 0.75000 1.00000
  Bi3 Bi 0.37595 0.37595 0.75000 1.00000
  Bi4 Bi 0.00000 0.37595 0.25000 1.00000
  Bi5 Bi 0.37595 0.00000 0.25000 1.00000
  Bi6 Bi 0.62405 0.62405 0.25000 1.00000
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