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Th6BiTe2P3

Alexandria ALEX

Alex-ID: agm033201644 · Space group: C2/m (#12)

Basic Information

Formula
Th6BiTe2P3
Alex-ID
agm033201644
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.00
ų
Cell a
9.8140
Å
Cell b
9.8140
Å
Cell c
8.8901
Å
α angle
73.58
°
β angle
106.42
°
γ angle
155.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6BiTe2P3
Th
6.00 · 50.0%
Bi
1.00 · 8.3%
Te
2.00 · 16.7%
P
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.2665
eV/atom
Corrected total energy
-86.1259
eV
Raw total energy
-86.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.9024
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Th2BiP Th2TeP

Computed at

2025-02-22 00:01:42

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: agm033201644).

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 agm033201644
data_agm033201644
_cell_length_a     9.81401
_cell_length_b     9.81401
_cell_length_c     8.89014
_cell_angle_alpha  73.57560
_cell_angle_beta   106.42440
_cell_angle_gamma  155.18297
_cell_volume       343.99671
_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
  Th1 Th 0.32389 0.67611 0.94151 1.00000
  Th2 Th 0.65654 0.34346 0.60645 1.00000
  Th3 Th 0.67611 0.32389 0.05849 1.00000
  Th4 Th 0.99063 0.00937 0.27373 1.00000
  Th5 Th 0.00937 0.99063 0.72627 1.00000
  Th6 Th 0.34346 0.65654 0.39355 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.83259 0.16741 0.66618 1.00000
  Te2 Te 0.16741 0.83259 0.33382 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.83375 0.16625 0.16801 1.00000
  P3 P 0.16625 0.83375 0.83199 1.00000
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