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La5Te5C

Alexandria ALEX

Alex-ID: agm003673498 · Space group: C2/m (#12)

Basic Information

Formula
La5Te5C
Alex-ID
agm003673498
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.31
ų
Cell a
6.3671
Å
Cell b
7.7826
Å
Cell c
8.8473
Å
α angle
107.65
°
β angle
90.00
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Te5C
La
5.00 · 45.5%
Te
5.00 · 45.5%
C
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2148
eV/atom
Formation energy
-1.2349
eV/atom
Corrected total energy
-63.1529
eV
Raw total energy
-63.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

LaTe C

Computed at

2022-04-09 10:49:54.614693

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: agm003673498).

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 agm003673498
data_agm003673498
_cell_length_a     6.36706
_cell_length_b     7.78264
_cell_length_c     8.84728
_cell_angle_alpha  107.65337
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14548
_cell_volume       377.31104
_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
  La1 La 0.85630 0.71260 0.14360 1.00000
  La2 La 0.85431 0.70862 0.70486 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.14569 0.29138 0.29514 1.00000
  La5 La 0.14370 0.28740 0.85640 1.00000
  Te1 Te 0.68168 0.36336 0.33166 1.00000
  Te2 Te 0.65979 0.31958 0.81845 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.34021 0.68042 0.18155 1.00000
  Te5 Te 0.31832 0.63664 0.66834 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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