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AcThSbAs

Alexandria ALEX

Alex-ID: agm005201047 · Space group: R-3m (#166)

Basic Information

Formula
AcThSbAs
Alex-ID
agm005201047
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
276.36
ų
Cell a
5.1993
Å
Cell b
5.1993
Å
Cell c
12.1802
Å
α angle
77.68
°
β angle
77.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcThSbAs
Ac
2.00 · 25.0%
Th
2.00 · 25.0%
Sb
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4452
eV/atom
Formation energy
-0.8600
eV/atom
Corrected total energy
-47.4853
eV
Raw total energy
-47.4853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4257
Total magnetisation
0.8857
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

AcSb ThAs

Computed at

2022-08-08 18:37:00.899133

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: agm005201047).

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 agm005201047
data_agm005201047
_cell_length_a     5.19930
_cell_length_b     5.19930
_cell_length_c     12.18019
_cell_angle_alpha  77.67641
_cell_angle_beta   77.67641
_cell_angle_gamma  60.00000
_cell_volume       276.35504
_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 0.79564 0.79564 0.61308 1.00000
  Ac2 Ac 0.20436 0.20436 0.38692 1.00000
  Th1 Th 0.62243 0.62243 0.13271 1.00000
  Th2 Th 0.37757 0.37757 0.86729 1.00000
  Sb1 Sb 0.09713 0.09713 0.70861 1.00000
  Sb2 Sb 0.90287 0.90287 0.29139 1.00000
  As1 As 0.70339 0.70339 0.88983 1.00000
  As2 As 0.29661 0.29661 0.11017 1.00000
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