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Cs2Zr(ScSe3)2

Alexandria ALEX

Alex-ID: agm004584704 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Zr(ScSe3)2
Alex-ID
agm004584704
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.95
ų
Cell a
6.8347
Å
Cell b
6.8347
Å
Cell c
8.8572
Å
α angle
97.44
°
β angle
97.44
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Zr(ScSe3)2
Cs
2.00 · 18.2%
Zr
1.00 · 9.1%
Sc
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5579
eV/atom
Corrected total energy
-61.0049
eV
Raw total energy
-61.0049
eV

Electronic Structure

Indirect band gap
1.1509
eV
Direct band gap
1.6310
eV
DOS at Fermi level
-0.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs2Zr(ScSe3)2

Computed at

2022-06-24 21:30:16.146427

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: agm004584704).

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 agm004584704
data_agm004584704
_cell_length_a     6.83472
_cell_length_b     6.83472
_cell_length_c     8.85716
_cell_angle_alpha  97.44265
_cell_angle_beta   97.44265
_cell_angle_gamma  120.03321
_cell_volume       345.95468
_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 0.83334 0.16666 0.00000 1.00000
  Cs2 Cs 0.16666 0.83334 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.33269 0.66731 0.50000 1.00000
  Sc2 Sc 0.66731 0.33269 0.50000 1.00000
  Se1 Se 0.72607 0.72607 0.67700 1.00000
  Se2 Se 0.06168 0.39126 0.67749 1.00000
  Se3 Se 0.27393 0.27393 0.32300 1.00000
  Se4 Se 0.39126 0.06168 0.67749 1.00000
  Se5 Se 0.93832 0.60874 0.32251 1.00000
  Se6 Se 0.60874 0.93832 0.32251 1.00000
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