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U2C2Br

Alexandria ALEX

Alex-ID: agm002201817 · Space group: C2/c (#15)

Basic Information

Formula
U2C2Br
Alex-ID
agm002201817
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
183.61
ų
Cell a
4.0549
Å
Cell b
6.2123
Å
Cell c
7.6479
Å
α angle
98.41
°
β angle
105.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2C2Br
C
4.00 · 40.0%
U
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-89.0263
eV
Raw total energy
-89.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
13.9069
Total magnetisation
9.9927
μB

Additional Information

Prototype ID

AB2C2_308_spg15

Decomposition

UC UCBr

Computed at

2018-07-09 16:47:25

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: agm002201817).

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 agm002201817
data_agm002201817
_cell_length_a     4.05490
_cell_length_b     6.21227
_cell_length_c     7.64789
_cell_angle_alpha  98.41362
_cell_angle_beta   105.37123
_cell_angle_gamma  90.00023
_cell_volume       183.60847
_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
  C1 C 0.34287 0.52748 0.44028 1.00000
  C2 C 0.90259 0.97251 0.55973 1.00000
  C3 C 0.65713 0.47251 0.55972 1.00000
  C4 C 0.09741 0.02748 0.44027 1.00000
  U1 U 0.50921 0.85101 0.68406 1.00000
  U2 U 0.17484 0.35101 0.68406 1.00000
  U3 U 0.49079 0.14898 0.31594 1.00000
  U4 U 0.82516 0.64899 0.31594 1.00000
  Br1 Br 0.80792 0.25000 1.00000 1.00000
  Br2 Br 0.19207 0.75000 1.00000 1.00000
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