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U2Br5O

Alexandria ALEX

Alex-ID: agm005996299 · Space group: Cmcm (#63)

Basic Information

Formula
U2Br5O
Alex-ID
agm005996299
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
533.65
ų
Cell a
3.4497
Å
Cell b
7.7622
Å
Cell c
20.4403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Br5O
U
4.00 · 25.0%
Br
10.00 · 62.5%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
-1.5453
eV/atom
Corrected total energy
-96.5233
eV
Raw total energy
-95.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.6874
Total magnetisation
10.0030
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

UBr3 UBr4 UO2

Computed at

2023-09-03 16:00:37

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: agm005996299).

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 agm005996299
data_agm005996299
_cell_length_a     3.44972
_cell_length_b     7.76218
_cell_length_c     20.44031
_cell_angle_alpha  90.00009
_cell_angle_beta   89.99960
_cell_angle_gamma  102.83843
_cell_volume       533.65435
_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 0.74686 0.49370 0.32699 1.00000
  U2 U 0.74685 0.49370 0.17301 1.00000
  U3 U 0.25314 0.50630 0.67301 1.00000
  U4 U 0.25315 0.50630 0.82699 1.00000
  Br1 Br 0.88886 0.77771 0.88120 1.00000
  Br2 Br 0.88885 0.77771 0.61880 1.00000
  Br3 Br 0.33787 0.67574 0.41812 1.00000
  Br4 Br 0.33787 0.67574 0.08188 1.00000
  Br5 Br 0.39614 0.79228 0.25000 1.00000
  Br6 Br 0.60386 0.20772 0.75000 1.00000
  Br7 Br 0.66213 0.32426 0.58188 1.00000
  Br8 Br 0.66213 0.32426 0.91812 1.00000
  Br9 Br 0.11114 0.22229 0.11880 1.00000
  Br10 Br 0.11115 0.22229 0.38120 1.00000
  O1 O 0.78794 0.57587 0.75000 1.00000
  O2 O 0.21206 0.42413 0.25000 1.00000
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