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Cs2AcSbSe4

Alexandria ALEX

Alex-ID: agm004766050 · Space group: Imma (#74)

Basic Information

Formula
Cs2AcSbSe4
Alex-ID
agm004766050
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
578.69
ų
Cell a
9.3529
Å
Cell b
9.3529
Å
Cell c
9.4655
Å
α angle
120.40
°
β angle
120.40
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AcSbSe4
Cs
4.00 · 25.0%
Ac
2.00 · 12.5%
Sb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-1.1706
eV/atom
Corrected total energy
-66.5416
eV
Raw total energy
-66.5416
eV

Electronic Structure

Indirect band gap
1.1288
eV
Direct band gap
1.2496
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

CsAcSe2 CsSbSe2

Computed at

2023-01-29 09:20:49.376753

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: agm004766050).

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 agm004766050
data_agm004766050
_cell_length_a     9.35288
_cell_length_b     9.35288
_cell_length_c     9.46551
_cell_angle_alpha  120.40033
_cell_angle_beta   120.40041
_cell_angle_gamma  89.93278
_cell_volume       578.68749
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.19538 0.74442 0.96988 1.00000
  Se2 Se 0.75557 0.30462 0.53012 1.00000
  Se3 Se 0.24442 0.69537 0.46988 1.00000
  Se4 Se 0.80463 0.25558 0.03012 1.00000
  Se5 Se 0.76323 0.73653 0.95448 1.00000
  Se6 Se 0.76346 0.73677 0.54553 1.00000
  Se7 Se 0.23653 0.26324 0.45447 1.00000
  Se8 Se 0.23677 0.26347 0.04553 1.00000
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