CsZr2PSe10
Alexandria ALEXAlex-ID: agm021663553 · Space group: Pc (#7)
Basic Information
Formula
CsZr2PSe10
Alex-ID
agm021663553
Elements
4
Sites
56
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,802.60
ų
Cell a
8.1614
Å
Cell b
14.4044
Å
Cell c
16.7082
Å
α angle
90.00
°
β angle
90.01
°
γ angle
66.59
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsZr2PSe10
Cs
4.00 · 7.1%
Zr
8.00 · 14.3%
P
4.00 · 7.1%
Se
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8098
eV/atom
Corrected total energy
-278.4233
eV
Raw total energy
-278.4233
eV
Electronic Structure
Indirect band gap
0.9054
eV
Direct band gap
0.9054
eV
DOS at Fermi level
-0.3405
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D10_63_spg7
Decomposition
CsZr2PSe10
Computed at
2025-02-28 04:45:55.003691
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: agm021663553).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021663553
data_agm021663553
_cell_length_a 8.16141
_cell_length_b 14.40438
_cell_length_c 16.70824
_cell_angle_alpha 89.99751
_cell_angle_beta 90.00768
_cell_angle_gamma 66.59493
_cell_volume 1802.60480
_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 0.19123 0.68318 0.25062 1.00000
Cs2 Cs 0.19120 0.18328 0.74933 1.00000
Cs3 Cs 0.18566 0.18647 0.24917 1.00000
Cs4 Cs 0.18585 0.68638 0.75079 1.00000
Zr1 Zr 0.71545 0.94185 0.03661 1.00000
Zr2 Zr 0.71548 0.44185 0.96342 1.00000
Zr3 Zr 0.71248 0.67343 0.03455 1.00000
Zr4 Zr 0.71248 0.17344 0.96548 1.00000
Zr5 Zr 0.71020 0.94146 0.53557 1.00000
Zr6 Zr 0.71015 0.44148 0.46440 1.00000
Zr7 Zr 0.70810 0.67285 0.53590 1.00000
Zr8 Zr 0.70808 0.17286 0.46408 1.00000
P1 P 0.59009 0.83460 0.20921 1.00000
P2 P 0.59022 0.33459 0.79078 1.00000
P3 P 0.58562 0.83588 0.70947 1.00000
P4 P 0.58536 0.33594 0.29052 1.00000
Se1 Se 0.95867 0.48194 0.06523 1.00000
Se2 Se 0.95871 0.98196 0.93488 1.00000
Se3 Se 0.97043 0.74968 0.02499 1.00000
Se4 Se 0.97045 0.24967 0.97516 1.00000
Se5 Se 0.95034 0.02845 0.07083 1.00000
Se6 Se 0.95042 0.52843 0.92928 1.00000
Se7 Se 0.94649 0.52735 0.43143 1.00000
Se8 Se 0.94659 0.02730 0.56853 1.00000
Se9 Se 0.96544 0.74918 0.52607 1.00000
Se10 Se 0.96542 0.24920 0.47390 1.00000
Se11 Se 0.95231 0.98095 0.43267 1.00000
Se12 Se 0.95238 0.48092 0.56728 1.00000
Se13 Se 0.75728 0.92508 0.20206 1.00000
Se14 Se 0.75736 0.42509 0.79797 1.00000
Se15 Se 0.74800 0.30138 0.08310 1.00000
Se16 Se 0.74806 0.80136 0.91694 1.00000
Se17 Se 0.75159 0.92693 0.70120 1.00000
Se18 Se 0.75123 0.42705 0.29877 1.00000
Se19 Se 0.74415 0.79949 0.41716 1.00000
Se20 Se 0.74428 0.29946 0.58282 1.00000
Se21 Se 0.74359 0.66739 0.20149 1.00000
Se22 Se 0.74370 0.16738 0.79855 1.00000
Se23 Se 0.73876 0.16860 0.29727 1.00000
Se24 Se 0.73896 0.66853 0.70272 1.00000
Se25 Se 0.46451 0.15605 0.06307 1.00000
Se26 Se 0.46454 0.65608 0.93689 1.00000
Se27 Se 0.46222 0.86482 0.08529 1.00000
Se28 Se 0.46230 0.36482 0.91467 1.00000
Se29 Se 0.46617 0.57168 0.06021 1.00000
Se30 Se 0.46621 0.07169 0.93974 1.00000
Se31 Se 0.45964 0.65543 0.43878 1.00000
Se32 Se 0.45974 0.15535 0.56121 1.00000
Se33 Se 0.45718 0.86472 0.58561 1.00000
Se34 Se 0.45711 0.36473 0.41439 1.00000
Se35 Se 0.46087 0.57056 0.56182 1.00000
Se36 Se 0.46085 0.07058 0.43815 1.00000
Se37 Se 0.40711 0.87833 0.31055 1.00000
Se38 Se 0.40722 0.37832 0.68941 1.00000
Se39 Se 0.40438 0.88010 0.81134 1.00000
Se40 Se 0.40396 0.38018 0.18866 1.00000
