Navigation

HEAS Data Platform · Materials Science Database

UBr4(NO2)2

Alexandria ALEX

Alex-ID: agm005248178 · Space group: P-1 (#2)

Basic Information

Formula
UBr4(NO2)2
Alex-ID
agm005248178
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.19
ų
Cell a
4.9551
Å
Cell b
7.1196
Å
Cell c
12.9935
Å
α angle
94.36
°
β angle
85.53
°
γ angle
134.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBr4(NO2)2
U
1.00 · 9.1%
Br
4.00 · 36.4%
N
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.7991
eV/atom
Formation energy
-0.6380
eV/atom
Corrected total energy
-60.7355
eV
Raw total energy
-57.9263
eV

Electronic Structure

Indirect band gap
0.9496
eV
Direct band gap
1.0511
eV
DOS at Fermi level
-0.0981
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4D4_60_spg2

Decomposition

N2O UO3 Br

Computed at

2023-04-21 15:15:49.616405

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: agm005248178).

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 agm005248178
data_agm005248178
_cell_length_a     4.95511
_cell_length_b     7.11963
_cell_length_c     12.99348
_cell_angle_alpha  94.36472
_cell_angle_beta   85.52735
_cell_angle_gamma  134.25131
_cell_volume       327.18800
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.02600 0.75887 0.60776 1.00000
  Br2 Br 0.97400 0.24113 0.39224 1.00000
  Br3 Br 0.73564 0.33256 0.11530 1.00000
  Br4 Br 0.26436 0.66744 0.88470 1.00000
  N1 N 0.66797 0.75806 0.60379 1.00000
  N2 N 0.33203 0.24194 0.39621 1.00000
  O1 O 0.80961 0.72230 0.07709 1.00000
  O2 O 0.19039 0.27770 0.92291 1.00000
  O3 O 0.73740 0.07467 0.11265 1.00000
  O4 O 0.26260 0.92533 0.88735 1.00000
Get direct link