Navigation

HEAS Data Platform · Materials Science Database

Th8BP3Se4

Alexandria ALEX

Alex-ID: agm044621603 · Space group: R-3m (#166)

Basic Information

Formula
Th8BP3Se4
Alex-ID
agm044621603
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
408.50
ų
Cell a
8.3940
Å
Cell b
8.3940
Å
Cell c
8.3940
Å
α angle
58.98
°
β angle
58.98
°
γ angle
58.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8BP3Se4
Th
8.00 · 50.0%
B
1.00 · 6.3%
P
3.00 · 18.8%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.4450
eV/atom
Corrected total energy
-119.3678
eV
Raw total energy
-119.3678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ThB4 Th3BSe2 Th2PSe Th

Computed at

2025-01-02 04:50:06

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: agm044621603).

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 agm044621603
data_agm044621603
_cell_length_a     8.39397
_cell_length_b     8.39397
_cell_length_c     8.39397
_cell_angle_alpha  58.98320
_cell_angle_beta   58.98320
_cell_angle_gamma  58.98320
_cell_volume       408.50270
_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 0.73351 0.25389 0.73351 1.00000
  Th2 Th 0.73351 0.73351 0.25389 1.00000
  Th3 Th 0.75667 0.75667 0.75667 1.00000
  Th4 Th 0.25389 0.73351 0.73351 1.00000
  Th5 Th 0.74611 0.26649 0.26649 1.00000
  Th6 Th 0.24333 0.24333 0.24333 1.00000
  Th7 Th 0.26649 0.26649 0.74611 1.00000
  Th8 Th 0.26649 0.74611 0.26649 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
Get direct link