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Cs2AgSe6

Alexandria ALEX

Alex-ID: agm005820439 · Space group: P-1 (#2)

Basic Information

Formula
Cs2AgSe6
Alex-ID
agm005820439
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.17
ų
Cell a
6.7973
Å
Cell b
11.0917
Å
Cell c
7.5095
Å
α angle
136.82
°
β angle
84.25
°
γ angle
113.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AgSe6
Cs
2.00 · 22.2%
Ag
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.4904
eV/atom
Corrected total energy
-29.9212
eV
Raw total energy
-29.9212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3374_spg2

Decomposition

Cs2Se5 CsSe4 CsAg3Se2

Computed at

2023-07-09 13:23:54.058872

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: agm005820439).

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 agm005820439
data_agm005820439
_cell_length_a     6.79728
_cell_length_b     11.09167
_cell_length_c     7.50950
_cell_angle_alpha  136.82124
_cell_angle_beta   84.25305
_cell_angle_gamma  113.56425
_cell_volume       338.17176
_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 0.13168 0.28505 0.46243 1.00000
  Cs2 Cs 0.86832 0.71495 0.53757 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.10537 0.35522 0.02473 1.00000
  Se2 Se 0.73276 0.13089 0.91500 1.00000
  Se3 Se 0.36887 0.23615 0.94551 1.00000
  Se4 Se 0.89463 0.64478 0.97527 1.00000
  Se5 Se 0.63113 0.76385 0.05449 1.00000
  Se6 Se 0.26724 0.86911 0.08500 1.00000
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