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CsZr2PSe10

Alexandria ALEX

Alex-ID: agm021646148 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CsZr2PSe10
Alex-ID
agm021646148
Elements
4
Sites
28
Space group
Pc (#7)
Crystal system
monoclinic
Volume
900.38
ų
Cell a
8.1174
Å
Cell b
8.3559
Å
Cell c
14.4034
Å
α angle
89.99
°
β angle
67.16
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZr2PSe10
Cs
2.00 · 7.1%
Zr
4.00 · 14.3%
P
2.00 · 7.1%
Se
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8098
eV/atom
Corrected total energy
-139.2105
eV
Raw total energy
-139.2105
eV

Electronic Structure

Indirect band gap
0.9117
eV
Direct band gap
0.9117
eV
DOS at Fermi level
-0.1712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D10_5_spg7

Decomposition

CsZr2PSe10

Computed at

2025-01-29 08:19:46

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: agm021646148).

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 agm021646148
data_agm021646148
_cell_length_a     8.11742
_cell_length_b     8.35589
_cell_length_c     14.40343
_cell_angle_alpha  89.98772
_cell_angle_beta   67.16391
_cell_angle_gamma  90.01686
_cell_volume       900.38448
_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 0.79056 0.49998 0.30781 1.00000
  Cs2 Cs 0.79088 0.50019 0.80752 1.00000
  Zr1 Zr 0.26987 0.92940 0.32022 1.00000
  Zr2 Zr 0.26982 0.07057 0.82021 1.00000
  Zr3 Zr 0.26650 0.92805 0.05186 1.00000
  Zr4 Zr 0.26649 0.07193 0.55184 1.00000
  P1 P 0.39178 0.58138 0.15852 1.00000
  P2 P 0.39177 0.41869 0.65846 1.00000
  Se1 Se 0.02434 0.86667 0.51038 1.00000
  Se2 Se 0.02433 0.13308 0.01038 1.00000
  Se3 Se 0.23368 0.83405 0.69285 1.00000
  Se4 Se 0.23376 0.16589 0.19281 1.00000
  Se5 Se 0.22319 0.59738 0.06784 1.00000
  Se6 Se 0.22322 0.40258 0.56775 1.00000
  Se7 Se 0.52033 0.82904 0.12983 1.00000
  Se8 Se 0.52029 0.17113 0.62980 1.00000
  Se9 Se 0.01156 0.94900 0.24257 1.00000
  Se10 Se 0.01150 0.05081 0.74257 1.00000
  Se11 Se 0.51712 0.87849 0.42382 1.00000
  Se12 Se 0.51711 0.12167 0.92374 1.00000
  Se13 Se 0.24053 0.59537 0.32512 1.00000
  Se14 Se 0.24044 0.40455 0.82506 1.00000
  Se15 Se 0.57387 0.37814 0.11452 1.00000
  Se16 Se 0.57390 0.62204 0.61442 1.00000
  Se17 Se 0.51727 0.87529 0.83955 1.00000
  Se18 Se 0.51732 0.12484 0.33949 1.00000
  Se19 Se 0.03047 0.86139 0.96416 1.00000
  Se20 Se 0.03046 0.13839 0.46413 1.00000
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