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Cs3AuSe

Alexandria ALEX

Alex-ID: agm005753645 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cs3AuSe
Alex-ID
agm005753645
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
943.79
ų
Cell a
6.1810
Å
Cell b
10.4388
Å
Cell c
14.6273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3AuSe
Cs
12.00 · 60.0%
Au
4.00 · 20.0%
Se
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.7243
eV/atom
Corrected total energy
-51.8345
eV
Raw total energy
-51.8345
eV

Electronic Structure

Indirect band gap
1.7552
eV
Direct band gap
1.8064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5747_spg194

Decomposition

CsAu Cs2Se

Computed at

2023-07-05 19:20:56.857528

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: agm005753645).

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 agm005753645
data_agm005753645
_cell_length_a     6.18101
_cell_length_b     10.43878
_cell_length_c     14.62730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       943.78571
_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 0.99957 0.16601 0.92948 1.00000
  Cs2 Cs 0.49957 0.33399 0.42948 1.00000
  Cs3 Cs 0.49957 0.33399 0.07052 1.00000
  Cs4 Cs 0.00043 0.83399 0.42948 1.00000
  Cs5 Cs 0.00043 0.83399 0.07052 1.00000
  Cs6 Cs 0.50043 0.66601 0.57052 1.00000
  Cs7 Cs 0.50043 0.66601 0.92948 1.00000
  Cs8 Cs 0.99957 0.16601 0.57052 1.00000
  Cs9 Cs 0.50086 0.99101 0.25000 1.00000
  Cs10 Cs 0.00086 0.50899 0.75000 1.00000
  Cs11 Cs 0.49914 0.00899 0.75000 1.00000
  Cs12 Cs 0.99914 0.49101 0.25000 1.00000
  Au1 Au 0.49902 0.65221 0.25000 1.00000
  Au2 Au 0.99902 0.84779 0.75000 1.00000
  Au3 Au 0.50098 0.34779 0.75000 1.00000
  Au4 Au 0.00098 0.15221 0.25000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
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