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Lu2C2Br

Alexandria ALEX

Alex-ID: agm002201810 · Space group: C2/c (#15)

Basic Information

Formula
Lu2C2Br
Alex-ID
agm002201810
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
178.47
ų
Cell a
3.8902
Å
Cell b
6.4175
Å
Cell c
7.5985
Å
α angle
102.83
°
β angle
104.83
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2C2Br
C
4.00 · 40.0%
Lu
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.7236
eV/atom
Corrected total energy
-65.5609
eV
Raw total energy
-65.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
2.8347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

Lu4C7 Lu3C4 Lu2CBr2

Computed at

2018-07-09 13:20:22

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: agm002201810).

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 agm002201810
data_agm002201810
_cell_length_a     3.89016
_cell_length_b     6.41747
_cell_length_c     7.59847
_cell_angle_alpha  102.83103
_cell_angle_beta   104.83213
_cell_angle_gamma  90.00591
_cell_volume       178.46929
_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 0.35081 0.52712 0.43768 1.00000
  C2 C 0.91314 0.97287 0.56232 1.00000
  C3 C 0.64919 0.47287 0.56232 1.00000
  C4 C 0.08686 0.02712 0.43768 1.00000
  Lu1 Lu 0.51734 0.84303 0.67974 1.00000
  Lu2 Lu 0.16240 0.34303 0.67972 1.00000
  Lu3 Lu 0.48266 0.15696 0.32026 1.00000
  Lu4 Lu 0.83760 0.65696 0.32027 1.00000
  Br1 Br 0.73185 0.24999 0.00000 1.00000
  Br2 Br 0.26815 0.75001 1.00000 1.00000
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