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Cs2ZrSe3

Alexandria ALEX

Alex-ID: agm003414432 · Space group: P-31m (#162)

Basic Information

Formula
Cs2ZrSe3
Alex-ID
agm003414432
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
422.51
ų
Cell a
7.5360
Å
Cell b
7.5370
Å
Cell c
11.4177
Å
α angle
70.77
°
β angle
48.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrSe3
Cs
4.00 · 33.3%
Zr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-1.2619
eV/atom
Corrected total energy
-56.6089
eV
Raw total energy
-56.6089
eV

Electronic Structure

Indirect band gap
1.4367
eV
Direct band gap
1.4367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_707_spg193

Decomposition

Cs2ZrSe3

Computed at

2022-02-23 00:38:58.042907

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: agm003414432).

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 agm003414432
data_agm003414432
_cell_length_a     7.53600
_cell_length_b     7.53697
_cell_length_c     11.41771
_cell_angle_alpha  70.76825
_cell_angle_beta   48.78664
_cell_angle_gamma  60.00427
_cell_volume       422.50778
_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 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.16655 0.66690 0.50000 1.00000
  Cs4 Cs 0.83345 0.33310 0.50000 1.00000
  Zr1 Zr 0.66674 0.66653 1.00000 1.00000
  Zr2 Zr 0.33326 0.33347 0.00000 1.00000
  Se1 Se 0.23585 0.57839 0.18609 1.00000
  Se2 Se 0.60694 1.00000 0.81408 1.00000
  Se3 Se 0.76415 0.42161 0.81391 1.00000
  Se4 Se 0.18577 0.57839 0.81391 1.00000
  Se5 Se 0.81423 0.42161 0.18609 1.00000
  Se6 Se 0.39306 0.00000 0.18592 1.00000
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