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Th3AsSe2

Alexandria ALEX

Alex-ID: agm034245723 · Space group: C2/m (#12)

Basic Information

Formula
Th3AsSe2
Alex-ID
agm034245723
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.14
ų
Cell a
9.4095
Å
Cell b
9.4095
Å
Cell c
8.6417
Å
α angle
77.20
°
β angle
102.80
°
γ angle
154.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3AsSe2
Th
6.00 · 50.0%
As
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.4986
eV/atom
Corrected total energy
-85.7790
eV
Raw total energy
-85.7790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
9.6033
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

Th4AsSe3 Th2AsSe

Computed at

2024-12-08 03:22:08

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: agm034245723).

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 agm034245723
data_agm034245723
_cell_length_a     9.40952
_cell_length_b     9.40952
_cell_length_c     8.64172
_cell_angle_alpha  77.19747
_cell_angle_beta   102.80253
_cell_angle_gamma  154.64025
_cell_volume       319.14067
_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 0.66661 0.33339 0.58670 1.00000
  Th2 Th 0.33180 0.66820 0.91971 1.00000
  Th3 Th 0.33339 0.66661 0.41330 1.00000
  Th4 Th 0.99950 0.00050 0.24969 1.00000
  Th5 Th 0.00050 0.99950 0.75031 1.00000
  Th6 Th 0.66820 0.33180 0.08029 1.00000
  As1 As 0.16603 0.83397 0.83271 1.00000
  As2 As 0.83397 0.16603 0.16729 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.16721 0.83279 0.33325 1.00000
  Se4 Se 0.83279 0.16721 0.66675 1.00000
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