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UCBr

Alexandria ALEX

Alex-ID: agm005666071 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
UCBr
Alex-ID
agm005666071
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.25
ų
Cell a
3.6867
Å
Cell b
4.0068
Å
Cell c
10.4864
Å
α angle
93.33
°
β angle
89.89
°
γ angle
117.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCBr
U
2.00 · 33.3%
C
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7312
eV/atom
Corrected total energy
-48.7573
eV
Raw total energy
-48.7573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.5744
Total magnetisation
3.4915
μB

Additional Information

Prototype ID

ABC_180_spg12

Decomposition

UCBr

Computed at

2023-06-17 02:41:59.661401

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: agm005666071).

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 agm005666071
data_agm005666071
_cell_length_a     3.68670
_cell_length_b     4.00676
_cell_length_c     10.48640
_cell_angle_alpha  93.33284
_cell_angle_beta   89.88709
_cell_angle_gamma  117.39090
_cell_volume       137.24936
_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 0.86276 0.72411 0.87564 1.00000
  U2 U 0.13724 0.27589 0.12436 1.00000
  C1 C 0.41964 0.83970 0.03712 1.00000
  C2 C 0.58036 0.16030 0.96288 1.00000
  Br1 Br 0.82201 0.64754 0.31373 1.00000
  Br2 Br 0.17799 0.35246 0.68627 1.00000
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