Ba14U2V4S25O
Alexandria ALEXAlex-ID: agm005240280 · Space group: I422 (#97)
Basic Information
Formula
Ba14U2V4S25O
Alex-ID
agm005240280
Elements
5
Sites
46
Space group
I422 (#97)
Crystal system
tetragonal
Volume
1,290.68
ų
Cell a
12.5314
Å
Cell b
12.5314
Å
Cell c
12.5314
Å
α angle
98.52
°
β angle
98.52
°
γ angle
134.71
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba14U2V4S25O
Ba
14.00 · 30.4%
U
2.00 · 4.3%
V
4.00 · 8.7%
S
25.00 · 54.3%
O
1.00 · 2.2%
Energy & Stability
Energy above hull
0.0949
eV/atom
Formation energy
-2.0572
eV/atom
Corrected total energy
-288.7426
eV
Raw total energy
-264.7258
eV
Electronic Structure
Indirect band gap
0.2514
eV
Direct band gap
0.2663
eV
DOS at Fermi level
8.2028
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C4D14E25_0_spg97
Decomposition
V5S8 Ba2VS4 Ba3US6 UO2 BaS
Computed at
2024-10-09 07:28:35
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: agm005240280).
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 agm005240280
data_agm005240280
_cell_length_a 12.53136
_cell_length_b 12.53136
_cell_length_c 12.53136
_cell_angle_alpha 98.52452
_cell_angle_beta 98.52452
_cell_angle_gamma 134.71130
_cell_volume 1290.67671
_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
Ba1 Ba 0.00000 0.21805 0.21805 1.00000
Ba2 Ba 0.00000 0.78195 0.78195 1.00000
Ba3 Ba 0.50000 0.71028 0.21028 1.00000
Ba4 Ba 0.50000 0.28972 0.78972 1.00000
Ba5 Ba 0.21805 0.00000 0.21805 1.00000
Ba6 Ba 0.78195 0.00000 0.78195 1.00000
Ba7 Ba 0.71028 0.50000 0.21028 1.00000
Ba8 Ba 0.28972 0.50000 0.78972 1.00000
Ba9 Ba 0.50000 0.00000 0.50000 1.00000
Ba10 Ba 0.00000 0.50000 0.50000 1.00000
Ba11 Ba 0.46303 0.96303 0.92606 1.00000
Ba12 Ba 0.03697 0.53697 0.07394 1.00000
Ba13 Ba 0.53697 0.46303 0.50000 1.00000
Ba14 Ba 0.96303 0.03697 0.50000 1.00000
U1 U 0.22255 0.22255 0.00000 1.00000
U2 U 0.77745 0.77745 0.00000 1.00000
V1 V 0.87476 0.37476 0.74953 1.00000
V2 V 0.62524 0.12524 0.25047 1.00000
V3 V 0.12524 0.87476 0.50000 1.00000
V4 V 0.37476 0.62524 0.50000 1.00000
S1 S 0.72348 0.22817 0.85057 1.00000
S2 S 0.37761 0.87292 0.14943 1.00000
S3 S 0.87292 0.72348 0.49531 1.00000
S4 S 0.22817 0.37761 0.50469 1.00000
S5 S 0.77183 0.27652 0.14943 1.00000
S6 S 0.12708 0.62239 0.85057 1.00000
S7 S 0.62239 0.77183 0.49531 1.00000
S8 S 0.27652 0.12708 0.50469 1.00000
S9 S 0.59811 0.26219 0.35905 1.00000
S10 S 0.90314 0.23906 0.64095 1.00000
S11 S 0.40189 0.76094 0.66408 1.00000
S12 S 0.09686 0.73781 0.33592 1.00000
S13 S 0.26219 0.90314 0.66408 1.00000
S14 S 0.23906 0.59811 0.33592 1.00000
S15 S 0.76094 0.09686 0.35905 1.00000
S16 S 0.73781 0.40189 0.64095 1.00000
S17 S 0.35414 0.34368 0.22612 1.00000
S18 S 0.11756 0.12802 0.77388 1.00000
S19 S 0.64586 0.87198 0.98954 1.00000
S20 S 0.88244 0.65632 0.01046 1.00000
S21 S 0.34368 0.11756 0.98954 1.00000
S22 S 0.12802 0.35414 0.01046 1.00000
S23 S 0.87198 0.88244 0.22612 1.00000
S24 S 0.65632 0.64586 0.77388 1.00000
S25 S 0.50000 0.50000 0.00000 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
