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Lu(Te2Br3)2

Alexandria ALEX

Alex-ID: agm002201647 · Space group: P-1 (#2)

Basic Information

Formula
Lu(Te2Br3)2
Alex-ID
agm002201647
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
435.48
ų
Cell a
7.9640
Å
Cell b
7.7906
Å
Cell c
8.0287
Å
α angle
66.26
°
β angle
78.02
°
γ angle
73.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu(Te2Br3)2
Lu
1.00 · 9.1%
Te
4.00 · 36.4%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.7237
eV/atom
Corrected total energy
-35.0856
eV
Raw total energy
-35.0856
eV

Electronic Structure

Indirect band gap
0.1406
eV
Direct band gap
0.3490
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB4C6_9_spg2

Decomposition

Te2Br TeBr4 LuBr3

Computed at

2018-07-14 19:55:14

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: agm002201647).

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 agm002201647
data_agm002201647
_cell_length_a     7.96402
_cell_length_b     7.79064
_cell_length_c     8.02875
_cell_angle_alpha  66.26100
_cell_angle_beta   78.02137
_cell_angle_gamma  73.88946
_cell_volume       435.47686
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.46085 0.39169 0.33374 1.00000
  Te2 Te 0.53915 0.60831 0.66626 1.00000
  Te3 Te 0.73798 0.34112 0.51649 1.00000
  Te4 Te 0.26202 0.65888 0.48351 1.00000
  Br1 Br 0.94424 0.39105 0.80981 1.00000
  Br2 Br 0.05576 0.60895 0.19019 1.00000
  Br3 Br 0.26793 0.02164 0.15862 1.00000
  Br4 Br 0.73207 0.97836 0.84138 1.00000
  Br5 Br 0.76684 0.04001 0.29326 1.00000
  Br6 Br 0.23316 0.95999 0.70674 1.00000
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