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Th8AsIr3Se4

Alexandria ALEX

Alex-ID: agm004722012 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th8AsIr3Se4
Alex-ID
agm004722012
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
432.45
ų
Cell a
8.3613
Å
Cell b
8.6210
Å
Cell c
8.3613
Å
α angle
119.01
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8AsIr3Se4
Th
8.00 · 50.0%
As
1.00 · 6.3%
Ir
3.00 · 18.8%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-1.3266
eV/atom
Corrected total energy
-125.8000
eV
Raw total energy
-125.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th2AsSe Th2IrSe

Computed at

2023-02-02 23:05:04.500066

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: agm004722012).

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 agm004722012
data_agm004722012
_cell_length_a     8.36126
_cell_length_b     8.62100
_cell_length_c     8.36133
_cell_angle_alpha  119.00891
_cell_angle_beta   119.99972
_cell_angle_gamma  90.00000
_cell_volume       432.45191
_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 0.24796 0.73043 0.98250 1.00000
  Th2 Th 0.24795 0.73042 0.49590 1.00000
  Th3 Th 0.26140 0.28418 0.52279 1.00000
  Th4 Th 0.73454 0.73043 0.98250 1.00000
  Th5 Th 0.26546 0.26957 0.01750 1.00000
  Th6 Th 0.73860 0.71582 0.47721 1.00000
  Th7 Th 0.75205 0.26958 0.50410 1.00000
  Th8 Th 0.75204 0.26957 0.01750 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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