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Tm3Bi2Te

Alexandria ALEX

Alex-ID: agm005651436 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Bi2Te
Alex-ID
agm005651436
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.31
ų
Cell a
4.3012
Å
Cell b
8.1217
Å
Cell c
10.2210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Bi2Te
Tm
6.00 · 50.0%
Bi
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3110
eV/atom
Formation energy
-0.6308
eV/atom
Corrected total energy
-56.2061
eV
Raw total energy
-56.2061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
8.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Tm3Bi2Te

Computed at

2023-08-25 06:43:30.203977

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: agm005651436).

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 agm005651436
data_agm005651436
_cell_length_a     4.30121
_cell_length_b     8.12170
_cell_length_c     10.22101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.35490
_cell_volume       344.30627
_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 0.66276 0.32552 0.03696 1.00000
  Tm2 Tm 0.14382 0.28765 0.75000 1.00000
  Tm3 Tm 0.66276 0.32552 0.46304 1.00000
  Tm4 Tm 0.85618 0.71235 0.25000 1.00000
  Tm5 Tm 0.33724 0.67448 0.96304 1.00000
  Tm6 Tm 0.33724 0.67448 0.53696 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50153 0.00306 0.25000 1.00000
  Bi4 Bi 0.49847 0.99694 0.75000 1.00000
  Te1 Te 0.22092 0.44183 0.25000 1.00000
  Te2 Te 0.77909 0.55817 0.75000 1.00000
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