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CsZr2AsSe10

Alexandria ALEX

Alex-ID: agm021689985 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CsZr2AsSe10
Alex-ID
agm021689985
Elements
4
Sites
28
Space group
Pc (#7)
Crystal system
monoclinic
Volume
903.89
ų
Cell a
7.9040
Å
Cell b
8.4534
Å
Cell c
14.4513
Å
α angle
89.98
°
β angle
69.41
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZr2AsSe10
Cs
2.00 · 7.1%
Zr
4.00 · 14.3%
As
2.00 · 7.1%
Se
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.7717
eV/atom
Corrected total energy
-136.6255
eV
Raw total energy
-136.6255
eV

Electronic Structure

Indirect band gap
0.9634
eV
Direct band gap
0.9660
eV
DOS at Fermi level
-0.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D10_5_spg7

Decomposition

ZrSe3 Cs4Zr3Se16 Se As2Se3

Computed at

2024-12-08 04:20:16

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: agm021689985).

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 agm021689985
data_agm021689985
_cell_length_a     7.90396
_cell_length_b     8.45336
_cell_length_c     14.45131
_cell_angle_alpha  89.98247
_cell_angle_beta   69.41176
_cell_angle_gamma  89.93515
_cell_volume       903.89417
_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 0.78424 0.50921 0.31149 1.00000
  Cs2 Cs 0.78428 0.49007 0.81180 1.00000
  Zr1 Zr 0.27303 0.92883 0.31947 1.00000
  Zr2 Zr 0.27321 0.07122 0.81943 1.00000
  Zr3 Zr 0.26538 0.92606 0.05131 1.00000
  Zr4 Zr 0.26553 0.07407 0.55127 1.00000
  As1 As 0.39142 0.57341 0.16025 1.00000
  As2 As 0.39173 0.42654 0.66014 1.00000
  Se1 Se 0.02258 0.86999 0.50452 1.00000
  Se2 Se 0.02249 0.13058 0.00447 1.00000
  Se3 Se 0.23769 0.83861 0.69019 1.00000
  Se4 Se 0.23738 0.16152 0.19019 1.00000
  Se5 Se 0.20440 0.60189 0.06516 1.00000
  Se6 Se 0.20462 0.39840 0.56509 1.00000
  Se7 Se 0.52554 0.83314 0.13370 1.00000
  Se8 Se 0.52566 0.16645 0.63363 1.00000
  Se9 Se 0.01117 0.94629 0.23581 1.00000
  Se10 Se 0.01128 0.05415 0.73577 1.00000
  Se11 Se 0.52143 0.88367 0.42941 1.00000
  Se12 Se 0.52131 0.11590 0.92948 1.00000
  Se13 Se 0.24216 0.59718 0.33267 1.00000
  Se14 Se 0.24259 0.40294 0.83257 1.00000
  Se15 Se 0.58254 0.35744 0.11513 1.00000
  Se16 Se 0.58274 0.64226 0.61502 1.00000
  Se17 Se 0.51979 0.87360 0.84459 1.00000
  Se18 Se 0.51958 0.12600 0.34451 1.00000
  Se19 Se 0.02931 0.86398 0.95504 1.00000
  Se20 Se 0.02926 0.13663 0.45511 1.00000
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