SrVPSeO8
Alexandria ALEXAlex-ID: agm011228512 · Space group: Pbca (#61)
Basic Information
Formula
SrVPSeO8
Alex-ID
agm011228512
Elements
5
Sites
96
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,368.40
ų
Cell a
6.6497
Å
Cell b
7.4801
Å
Cell c
27.5107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrVPSeO8
Sr
8.00 · 8.3%
V
8.00 · 8.3%
P
8.00 · 8.3%
Se
8.00 · 8.3%
O
64.00 · 66.7%
Energy & Stability
Energy above hull
0.0257
eV/atom
Formation energy
-2.4306
eV/atom
Corrected total energy
-708.3286
eV
Raw total energy
-649.9260
eV
Electronic Structure
Indirect band gap
1.2009
eV
Direct band gap
1.2505
eV
DOS at Fermi level
-0.0310
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE8_1_spg61
Decomposition
V2Se2O9 SrSeO4 Sr2V2Se3O13 SrV(PO4)2 SrSe2O5
Computed at
2024-08-18 12:01:20.415549
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: agm011228512).
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 agm011228512
data_agm011228512
_cell_length_a 6.64971
_cell_length_b 7.48011
_cell_length_c 27.51075
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1368.40108
_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
Sr1 Sr 0.41163 0.88650 0.30979 1.00000
Sr2 Sr 0.91163 0.61350 0.69021 1.00000
Sr3 Sr 0.08837 0.11350 0.80979 1.00000
Sr4 Sr 0.91163 0.88650 0.19021 1.00000
Sr5 Sr 0.41163 0.61350 0.80979 1.00000
Sr6 Sr 0.58837 0.38650 0.19021 1.00000
Sr7 Sr 0.08837 0.38650 0.30979 1.00000
Sr8 Sr 0.58837 0.11350 0.69021 1.00000
V1 V 0.74047 0.07635 0.93091 1.00000
V2 V 0.24047 0.42365 0.06909 1.00000
V3 V 0.25953 0.57635 0.56909 1.00000
V4 V 0.25953 0.92365 0.06909 1.00000
V5 V 0.75953 0.92365 0.43091 1.00000
V6 V 0.75953 0.57635 0.93091 1.00000
V7 V 0.74047 0.42365 0.43091 1.00000
V8 V 0.24047 0.07635 0.56909 1.00000
P1 P 0.57471 0.38651 0.32003 1.00000
P2 P 0.92529 0.88651 0.32003 1.00000
P3 P 0.42529 0.88651 0.17997 1.00000
P4 P 0.92529 0.61349 0.82003 1.00000
P5 P 0.07471 0.38651 0.17997 1.00000
P6 P 0.07471 0.11349 0.67997 1.00000
P7 P 0.42529 0.61349 0.67997 1.00000
P8 P 0.57471 0.11349 0.82003 1.00000
Se1 Se 0.81743 0.14049 0.06059 1.00000
Se2 Se 0.31743 0.35951 0.93941 1.00000
Se3 Se 0.18257 0.85951 0.93941 1.00000
Se4 Se 0.81743 0.35951 0.56059 1.00000
Se5 Se 0.31743 0.14049 0.43941 1.00000
Se6 Se 0.68257 0.64049 0.06059 1.00000
Se7 Se 0.18257 0.64049 0.43941 1.00000
Se8 Se 0.68257 0.85951 0.56059 1.00000
O1 O 0.47028 0.53772 0.92091 1.00000
O2 O 0.32942 0.36526 0.56691 1.00000
O3 O 0.73257 0.38033 0.36539 1.00000
O4 O 0.23257 0.38033 0.13461 1.00000
O5 O 0.52972 0.46228 0.07909 1.00000
O6 O 0.71673 0.38490 0.27609 1.00000
O7 O 0.47324 0.17328 0.93945 1.00000
O8 O 0.02972 0.03772 0.92091 1.00000
O9 O 0.17058 0.63474 0.06691 1.00000
O10 O 0.52972 0.03772 0.57909 1.00000
O11 O 0.20386 0.89811 0.00018 1.00000
O12 O 0.17058 0.86526 0.56691 1.00000
O13 O 0.67058 0.86526 0.93309 1.00000
O14 O 0.97324 0.17328 0.56055 1.00000
O15 O 0.97324 0.32672 0.06055 1.00000
O16 O 0.21673 0.38490 0.22391 1.00000
O17 O 0.79614 0.10189 0.99982 1.00000
O18 O 0.44072 0.22024 0.32461 1.00000
O19 O 0.55928 0.77976 0.67539 1.00000
O20 O 0.44455 0.94565 0.82464 1.00000
O21 O 0.94455 0.94565 0.67536 1.00000
O22 O 0.55545 0.05435 0.17536 1.00000
O23 O 0.82942 0.36526 0.93309 1.00000
O24 O 0.73257 0.11967 0.86539 1.00000
O25 O 0.70386 0.60189 0.99982 1.00000
O26 O 0.79614 0.39811 0.49982 1.00000
O27 O 0.26743 0.88033 0.13461 1.00000
O28 O 0.29614 0.39811 0.00018 1.00000
O29 O 0.05928 0.72024 0.32461 1.00000
O30 O 0.52676 0.67328 0.56055 1.00000
O31 O 0.47324 0.32672 0.43945 1.00000
O32 O 0.02676 0.67328 0.93945 1.00000
O33 O 0.78327 0.61510 0.77609 1.00000
O34 O 0.78327 0.88490 0.27609 1.00000
O35 O 0.94072 0.22024 0.17539 1.00000
O36 O 0.23257 0.11967 0.63461 1.00000
O37 O 0.44455 0.55435 0.32464 1.00000
O38 O 0.97028 0.53772 0.57909 1.00000
O39 O 0.55545 0.44565 0.67536 1.00000
O40 O 0.97028 0.96228 0.07909 1.00000
O41 O 0.32942 0.13474 0.06691 1.00000
O42 O 0.94455 0.55435 0.17536 1.00000
O43 O 0.67058 0.63474 0.43309 1.00000
O44 O 0.26743 0.61967 0.63461 1.00000
O45 O 0.94072 0.27976 0.67539 1.00000
O46 O 0.71673 0.11510 0.77609 1.00000
O47 O 0.82942 0.13474 0.43309 1.00000
O48 O 0.20386 0.60189 0.50018 1.00000
O49 O 0.02676 0.82672 0.43945 1.00000
O50 O 0.29614 0.10189 0.50018 1.00000
O51 O 0.05545 0.44565 0.82464 1.00000
O52 O 0.76743 0.61967 0.86539 1.00000
O53 O 0.02972 0.46228 0.42091 1.00000
O54 O 0.21673 0.11510 0.72391 1.00000
O55 O 0.76743 0.88033 0.36539 1.00000
O56 O 0.28327 0.88490 0.22391 1.00000
O57 O 0.55928 0.72024 0.17539 1.00000
O58 O 0.70386 0.89811 0.49982 1.00000
O59 O 0.05928 0.77976 0.82461 1.00000
O60 O 0.28327 0.61510 0.72391 1.00000
O61 O 0.52676 0.82672 0.06055 1.00000
O62 O 0.47028 0.96228 0.42091 1.00000
O63 O 0.44072 0.27976 0.82461 1.00000
O64 O 0.05545 0.05435 0.32464 1.00000
