Cs2PH3SeO8
Alexandria ALEXAlex-ID: agm005240841 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs2PH3SeO8
Alex-ID
agm005240841
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,038.02
ų
Cell a
12.5054
Å
Cell b
8.0235
Å
Cell c
10.3460
Å
α angle
90.00
°
β angle
90.70
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2PH3SeO8
Cs
8.00 · 13.3%
P
4.00 · 6.7%
H
12.00 · 20.0%
Se
4.00 · 6.7%
O
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-1.9156
eV/atom
Corrected total energy
-354.9302
eV
Raw total energy
-332.4569
eV
Electronic Structure
Indirect band gap
4.1431
eV
Direct band gap
4.1431
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6275
μB
Additional Information
Prototype ID
ABC2D3E8_67_spg14
Decomposition
Cs2PH3SeO8
Computed at
2024-10-05 01:29:07
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: agm005240841).
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 agm005240841
data_agm005240841
_cell_length_a 12.50543
_cell_length_b 8.02355
_cell_length_c 10.34599
_cell_angle_alpha 90.00000
_cell_angle_beta 90.69861
_cell_angle_gamma 90.00000
_cell_volume 1038.01830
_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 0.55759 0.16592 0.83333 1.00000
Cs2 Cs 0.44241 0.66592 0.66667 1.00000
Cs3 Cs 0.44241 0.83408 0.16667 1.00000
Cs4 Cs 0.55759 0.33408 0.33333 1.00000
Cs5 Cs 0.05801 0.16368 0.32539 1.00000
Cs6 Cs 0.94199 0.66368 0.17461 1.00000
Cs7 Cs 0.94199 0.83632 0.67461 1.00000
Cs8 Cs 0.05801 0.33632 0.82539 1.00000
P1 P 0.32756 0.17401 0.57008 1.00000
P2 P 0.67244 0.67401 0.92992 1.00000
P3 P 0.67244 0.82599 0.42992 1.00000
P4 P 0.32756 0.32599 0.07008 1.00000
H1 H 0.20488 0.38044 0.56900 1.00000
H2 H 0.79512 0.88044 0.93100 1.00000
H3 H 0.79512 0.61956 0.43100 1.00000
H4 H 0.20488 0.11956 0.06900 1.00000
H5 H 0.73614 0.98719 0.26711 1.00000
H6 H 0.26386 0.48719 0.23289 1.00000
H7 H 0.26386 0.01281 0.73289 1.00000
H8 H 0.73614 0.51281 0.76711 1.00000
H9 H 0.31057 0.95385 0.43667 1.00000
H10 H 0.68943 0.45385 0.06333 1.00000
H11 H 0.68943 0.04615 0.56333 1.00000
H12 H 0.31057 0.54615 0.93667 1.00000
Se1 Se 0.82109 0.16419 0.06907 1.00000
Se2 Se 0.17891 0.66419 0.43093 1.00000
Se3 Se 0.17891 0.83581 0.93093 1.00000
Se4 Se 0.82109 0.33581 0.56907 1.00000
O1 O 0.41578 0.29888 0.57991 1.00000
O2 O 0.58422 0.79888 0.92009 1.00000
O3 O 0.58422 0.70112 0.42009 1.00000
O4 O 0.41578 0.20112 0.07991 1.00000
O5 O 0.33251 0.03668 0.67961 1.00000
O6 O 0.66749 0.53668 0.82039 1.00000
O7 O 0.66749 0.96332 0.32039 1.00000
O8 O 0.33251 0.46332 0.17961 1.00000
O9 O 0.33383 0.07660 0.43673 1.00000
O10 O 0.66617 0.57660 0.06327 1.00000
O11 O 0.66617 0.92340 0.56327 1.00000
O12 O 0.33383 0.42340 0.93673 1.00000
O13 O 0.21114 0.25108 0.57730 1.00000
O14 O 0.78886 0.75108 0.92270 1.00000
O15 O 0.78886 0.74892 0.42270 1.00000
O16 O 0.21114 0.24892 0.07730 1.00000
O17 O 0.92267 0.29762 0.07482 1.00000
O18 O 0.07733 0.79762 0.42518 1.00000
O19 O 0.07733 0.70238 0.92518 1.00000
O20 O 0.92267 0.20238 0.57482 1.00000
O21 O 0.70335 0.26318 0.08373 1.00000
O22 O 0.29665 0.76318 0.41627 1.00000
O23 O 0.29665 0.73682 0.91627 1.00000
O24 O 0.70335 0.23682 0.58373 1.00000
O25 O 0.83441 0.02353 0.18942 1.00000
O26 O 0.16559 0.52353 0.31058 1.00000
O27 O 0.16559 0.97647 0.81058 1.00000
O28 O 0.83441 0.47647 0.68942 1.00000
O29 O 0.82060 0.06284 0.92607 1.00000
O30 O 0.17940 0.56284 0.57393 1.00000
O31 O 0.17940 0.93716 0.07393 1.00000
O32 O 0.82060 0.43716 0.42607 1.00000
