Navigation

HEAS Data Platform · Materials Science Database

Ac2SbSe4

Alexandria ALEX

Alex-ID: agm096776005 · Space group: Pm (#6)

Basic Information

Formula
Ac2SbSe4
Alex-ID
agm096776005
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
219.93
ų
Cell a
4.4866
Å
Cell b
6.2295
Å
Cell c
7.8994
Å
α angle
95.03
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SbSe4
Ac
2.00 · 28.6%
Sb
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1732
eV/atom
Formation energy
-1.3484
eV/atom
Corrected total energy
-35.7404
eV
Raw total energy
-35.7404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Sb2Se3 Ac2Se3 Sb

Computed at

2025-04-11 12:31:30

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: agm096776005).

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 agm096776005
data_agm096776005
_cell_length_a     4.48664
_cell_length_b     6.22951
_cell_length_c     7.89936
_cell_angle_alpha  95.02929
_cell_angle_beta   89.99990
_cell_angle_gamma  89.99134
_cell_volume       219.93354
_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 0.57132 0.12197 0.06718 1.00000
  Ac2 Ac 0.57153 0.85814 0.52881 1.00000
  Sb1 Sb 0.07125 0.49002 0.90102 1.00000
  Se1 Se 0.57146 0.38011 0.68806 1.00000
  Se2 Se 0.07147 0.09207 0.34355 1.00000
  Se3 Se 0.07142 0.93315 0.81684 1.00000
  Se4 Se 0.57155 0.62455 0.15455 1.00000
Get direct link