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La3Te3H

Alexandria ALEX

Alex-ID: agm003544792 · Space group: C2/m (#12)

Basic Information

Formula
La3Te3H
Alex-ID
agm003544792
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.93
ų
Cell a
7.6961
Å
Cell b
7.6961
Å
Cell c
7.8401
Å
α angle
96.19
°
β angle
96.19
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Te3H
La
6.00 · 42.9%
Te
6.00 · 42.9%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
-1.2773
eV/atom
Corrected total energy
-72.7757
eV
Raw total energy
-72.7757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
10.2747
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

LaTe LaTeH

Computed at

2022-03-24 17:53:45.010169

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: agm003544792).

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 agm003544792
data_agm003544792
_cell_length_a     7.69610
_cell_length_b     7.69610
_cell_length_c     7.84012
_cell_angle_alpha  96.19175
_cell_angle_beta   96.19175
_cell_angle_gamma  109.53152
_cell_volume       429.93331
_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 0.89563 0.89563 0.17366 1.00000
  La2 La 0.85095 0.54803 0.69856 1.00000
  La3 La 0.54803 0.85095 0.69856 1.00000
  La4 La 0.14905 0.45197 0.30144 1.00000
  La5 La 0.45197 0.14905 0.30144 1.00000
  La6 La 0.10437 0.10437 0.82634 1.00000
  Te1 Te 0.60268 0.60268 0.33495 1.00000
  Te2 Te 0.15890 0.84110 0.50000 1.00000
  Te3 Te 0.84110 0.15890 0.50000 1.00000
  Te4 Te 0.22713 0.77287 0.00000 1.00000
  Te5 Te 0.77287 0.22713 0.00000 1.00000
  Te6 Te 0.39732 0.39732 0.66505 1.00000
  H1 H 0.82613 0.82613 0.85097 1.00000
  H2 H 0.17387 0.17387 0.14903 1.00000
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