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Tm8BiTe2

Alexandria ALEX

Alex-ID: agm003535596 · Space group: C2/m (#12)

Basic Information

Formula
Tm8BiTe2
Alex-ID
agm003535596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.38
ų
Cell a
5.8608
Å
Cell b
8.0105
Å
Cell c
8.0105
Å
α angle
116.42
°
β angle
98.15
°
γ angle
98.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8BiTe2
Tm
8.00 · 72.7%
Bi
1.00 · 9.1%
Te
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
-0.4090
eV/atom
Corrected total energy
-50.4359
eV
Raw total energy
-50.4359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9436
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_133_spg12

Decomposition

Tm3Te Tm5Bi3 Tm

Computed at

2022-03-18 09:20:12.608534

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: agm003535596).

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 agm003535596
data_agm003535596
_cell_length_a     5.86081
_cell_length_b     8.01053
_cell_length_c     8.01053
_cell_angle_alpha  116.41665
_cell_angle_beta   98.15116
_cell_angle_gamma  98.15116
_cell_volume       324.38392
_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 0.86454 0.91335 0.68147 1.00000
  Tm2 Tm 0.86454 0.68147 0.91335 1.00000
  Tm3 Tm 0.29987 0.59484 0.59484 1.00000
  Tm4 Tm 0.50000 0.75500 0.24500 1.00000
  Tm5 Tm 0.50000 0.24500 0.75500 1.00000
  Tm6 Tm 0.70013 0.40516 0.40516 1.00000
  Tm7 Tm 0.13546 0.31853 0.08665 1.00000
  Tm8 Tm 0.13546 0.08665 0.31853 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.30456 0.69544 1.00000
  Te2 Te 0.00000 0.69544 0.30456 1.00000
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