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Sr4U3VO12

Alexandria ALEX

Alex-ID: agm045257929 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr4U3VO12
Alex-ID
agm045257929
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.24
ų
Cell a
5.9458
Å
Cell b
6.0567
Å
Cell c
8.5044
Å
α angle
89.56
°
β angle
89.69
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4U3VO12
Sr
4.00 · 20.0%
U
3.00 · 15.0%
V
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-3.4493
eV/atom
Corrected total energy
-178.2258
eV
Raw total energy
-168.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
8.0433
Total magnetisation
7.0004
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

Sr5U5O18 Sr3UO6 V

Computed at

2025-01-21 09:03:03

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: agm045257929).

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 agm045257929
data_agm045257929
_cell_length_a     5.94578
_cell_length_b     6.05669
_cell_length_c     8.50438
_cell_angle_alpha  89.56226
_cell_angle_beta   89.68722
_cell_angle_gamma  90.00583
_cell_volume       306.24427
_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 0.01161 0.95012 0.27061 1.00000
  Sr2 Sr 0.50688 0.53409 0.73012 1.00000
  Sr3 Sr 0.49312 0.46591 0.26988 1.00000
  Sr4 Sr 0.98839 0.04988 0.72939 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.40164 0.96494 0.75281 1.00000
  O2 O 0.78234 0.78971 0.53831 1.00000
  O3 O 0.79891 0.80417 0.94359 1.00000
  O4 O 0.30570 0.70082 0.05662 1.00000
  O5 O 0.29015 0.71795 0.45721 1.00000
  O6 O 0.91374 0.53068 0.24154 1.00000
  O7 O 0.08626 0.46932 0.75846 1.00000
  O8 O 0.70985 0.28205 0.54279 1.00000
  O9 O 0.69430 0.29918 0.94338 1.00000
  O10 O 0.20109 0.19583 0.05641 1.00000
  O11 O 0.21766 0.21029 0.46169 1.00000
  O12 O 0.59836 0.03506 0.24719 1.00000
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