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Th4As3Se

Alexandria ALEX

Alex-ID: agm025862976 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th4As3Se
Alex-ID
agm025862976
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.84
ų
Cell a
7.3494
Å
Cell b
7.3494
Å
Cell c
7.3494
Å
α angle
131.85
°
β angle
131.85
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4As3Se
Th
4.00 · 50.0%
As
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.4427
eV/atom
Corrected total energy
-58.6704
eV
Raw total energy
-58.6704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

Th4As3Se

Computed at

2025-02-22 03:02:31

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: agm025862976).

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 agm025862976
data_agm025862976
_cell_length_a     7.34935
_cell_length_b     7.34935
_cell_length_c     7.34935
_cell_angle_alpha  131.84761
_cell_angle_beta   131.84761
_cell_angle_gamma  70.46981
_cell_volume       215.84174
_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 0.75253 0.75253 0.00000 1.00000
  Th2 Th 0.24747 0.24747 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Th4 Th 0.50000 0.00000 0.50000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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