Navigation

HEAS Data Platform · Materials Science Database

Cs3Au7Se2

Alexandria ALEX

Alex-ID: agm101218752 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Au7Se2
Alex-ID
agm101218752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.12
ų
Cell a
6.7666
Å
Cell b
6.7666
Å
Cell c
11.2126
Å
α angle
70.22
°
β angle
109.78
°
γ angle
119.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Au7Se2
Cs
3.00 · 25.0%
Au
7.00 · 58.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.3382
eV/atom
Corrected total energy
-36.5503
eV
Raw total energy
-36.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0777
eV
DOS at Fermi level
3.5926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_919_spg2

Decomposition

Cs3AuSe2 Au

Computed at

2025-05-17 12:21:20

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: agm101218752).

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 agm101218752
data_agm101218752
_cell_length_a     6.76657
_cell_length_b     6.76657
_cell_length_c     11.21261
_cell_angle_alpha  70.22366
_cell_angle_beta   109.77634
_cell_angle_gamma  119.22907
_cell_volume       412.11946
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.86080 0.13920 0.56924 1.00000
  Cs3 Cs 0.13920 0.86080 0.43076 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.45957 0.14354 0.73692 1.00000
  Au3 Au 0.85646 0.54043 0.73692 1.00000
  Au4 Au 0.45197 0.54803 0.73179 1.00000
  Au5 Au 0.54043 0.85646 0.26308 1.00000
  Au6 Au 0.54803 0.45197 0.26821 1.00000
  Au7 Au 0.14354 0.45957 0.26308 1.00000
  Se1 Se 0.71674 0.28326 0.18588 1.00000
  Se2 Se 0.28326 0.71674 0.81412 1.00000
Get direct link