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LuTeCl

Alexandria ALEX

Alex-ID: agm002143545 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LuTeCl
Alex-ID
agm002143545
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
146.82
ų
Cell a
4.3067
Å
Cell b
4.3067
Å
Cell c
7.9159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuTeCl
Lu
2.00 · 33.3%
Te
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
-1.7957
eV/atom
Corrected total energy
-28.6073
eV
Raw total energy
-28.6073
eV

Electronic Structure

Indirect band gap
0.6973
eV
Direct band gap
0.6973
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Lu2Te3 LuCl3

Computed at

2018-05-23 07:47:13

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: agm002143545).

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 agm002143545
data_agm002143545
_cell_length_a     4.30670
_cell_length_b     4.30670
_cell_length_c     7.91593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.82223
_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 0.75000 0.75000 0.76229 1.00000
  Lu2 Lu 0.25000 0.25000 0.23771 1.00000
  Te1 Te 0.75000 0.75000 0.36756 1.00000
  Te2 Te 0.25000 0.25000 0.63244 1.00000
  Cl1 Cl 0.75000 0.25000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.00000 1.00000
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