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AcThSbSe2

Alexandria ALEX

Alex-ID: agm005015406 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
AcThSbSe2
Alex-ID
agm005015406
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
161.82
ų
Cell a
4.6503
Å
Cell b
4.6503
Å
Cell c
8.1733
Å
α angle
106.53
°
β angle
106.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcThSbSe2
Ac
1.00 · 20.0%
Th
1.00 · 20.0%
Sb
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4009
eV/atom
Formation energy
-1.2278
eV/atom
Corrected total energy
-28.7733
eV
Raw total energy
-28.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
0.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ac2Se3 Ac2ThSe5 Th3Sb4

Computed at

2022-08-04 16:25:43.616728

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: agm005015406).

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 agm005015406
data_agm005015406
_cell_length_a     4.65035
_cell_length_b     4.65035
_cell_length_c     8.17331
_cell_angle_alpha  106.52799
_cell_angle_beta   106.52799
_cell_angle_gamma  90.00000
_cell_volume       161.81809
_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
  Ac1 Ac 0.87282 0.87282 0.74563 1.00000
  Th1 Th 0.13023 0.13023 0.26046 1.00000
  Sb1 Sb 0.51056 0.51056 0.02113 1.00000
  Se1 Se 0.74320 0.24320 0.48639 1.00000
  Se2 Se 0.24320 0.74320 0.48639 1.00000
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