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UFeS2BrO6

Alexandria ALEX

Alex-ID: agm010896050 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
UFeS2BrO6
Alex-ID
agm010896050
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
368.52
ų
Cell a
7.0508
Å
Cell b
7.3645
Å
Cell c
8.2127
Å
α angle
87.42
°
β angle
106.84
°
γ angle
114.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFeS2BrO6
U
2.00 · 9.1%
Fe
2.00 · 9.1%
S
4.00 · 18.2%
Br
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2608
eV/atom
Formation energy
-2.0071
eV/atom
Corrected total energy
-163.0121
eV
Raw total energy
-146.4648
eV

Electronic Structure

Indirect band gap
0.3193
eV
Direct band gap
0.3480
eV
DOS at Fermi level
1.2956
Total magnetisation
14.1513
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

UBr4O S5Br2 FeS2 UO3 FeSO4

Computed at

2024-05-31 23:46:48.226498

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: agm010896050).

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 agm010896050
data_agm010896050
_cell_length_a     7.05083
_cell_length_b     7.36454
_cell_length_c     8.21266
_cell_angle_alpha  87.42308
_cell_angle_beta   106.83807
_cell_angle_gamma  114.97651
_cell_volume       368.52344
_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
  U1 U 0.81999 0.17910 0.46622 1.00000
  U2 U 0.18001 0.82090 0.53378 1.00000
  Fe1 Fe 0.18683 0.88808 0.01910 1.00000
  Fe2 Fe 0.81317 0.11192 0.98090 1.00000
  S1 S 0.84393 0.51921 0.18488 1.00000
  S2 S 0.15607 0.48079 0.81512 1.00000
  S3 S 0.71678 0.77315 0.68884 1.00000
  S4 S 0.28322 0.22685 0.31116 1.00000
  Br1 Br 0.42930 0.15103 0.83497 1.00000
  Br2 Br 0.57070 0.84897 0.16503 1.00000
  O1 O 0.11146 0.67129 0.82275 1.00000
  O2 O 0.17368 0.48541 0.62952 1.00000
  O3 O 0.43489 0.11839 0.38365 1.00000
  O4 O 0.88854 0.32871 0.17725 1.00000
  O5 O 0.10842 0.11857 0.40667 1.00000
  O6 O 0.16353 0.13152 0.12374 1.00000
  O7 O 0.07182 0.70273 0.21310 1.00000
  O8 O 0.82632 0.51459 0.37048 1.00000
  O9 O 0.92818 0.29727 0.78690 1.00000
  O10 O 0.56511 0.88161 0.61635 1.00000
  O11 O 0.83647 0.86848 0.87626 1.00000
  O12 O 0.89158 0.88143 0.59333 1.00000
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