Navigation

HEAS Data Platform · Materials Science Database

UTc(BrO3)2

Alexandria ALEX

Alex-ID: agm004922366 · Space group: P-1 (#2)

Basic Information

Formula
UTc(BrO3)2
Alex-ID
agm004922366
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.27
ų
Cell a
7.1857
Å
Cell b
7.3854
Å
Cell c
8.3169
Å
α angle
40.47
°
β angle
40.53
°
γ angle
63.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTc(BrO3)2
U
1.00 · 10.0%
Tc
1.00 · 10.0%
Br
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
-1.9280
eV/atom
Corrected total energy
-74.0290
eV
Raw total energy
-69.8153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
2.3630
Total magnetisation
0.6669
μB

Additional Information

Prototype ID

ABC2D6_1748_spg2

Decomposition

TcBrO3 UO3 Br

Computed at

2022-07-29 09:18:51.400864

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: agm004922366).

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 agm004922366
data_agm004922366
_cell_length_a     7.18567
_cell_length_b     7.38544
_cell_length_c     8.31689
_cell_angle_alpha  40.47216
_cell_angle_beta   40.52500
_cell_angle_gamma  63.28853
_cell_volume       177.26739
_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 1.00000 1.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.73576 0.42774 0.39395 1.00000
  Br2 Br 0.26424 0.57226 0.60605 1.00000
  O1 O 0.27948 0.19673 0.51329 1.00000
  O2 O 0.79272 0.66086 0.84030 1.00000
  O3 O 0.27199 0.77059 0.03730 1.00000
  O4 O 0.72801 0.22941 0.96271 1.00000
  O5 O 0.20728 0.33914 0.15970 1.00000
  O6 O 0.72052 0.80327 0.48671 1.00000
Get direct link