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CsLaTeH2

Alexandria ALEX

Alex-ID: agm002072425 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsLaTeH2
Alex-ID
agm002072425
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
288.98
ų
Cell a
4.5467
Å
Cell b
4.1416
Å
Cell c
15.3478
Å
α angle
90.00
°
β angle
90.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLaTeH2
Cs
2.00 · 20.0%
La
2.00 · 20.0%
Te
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.8217
eV/atom
Corrected total energy
-39.0268
eV
Raw total energy
-39.0268
eV

Electronic Structure

Indirect band gap
1.8480
eV
Direct band gap
2.0288
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_920_spg8

Decomposition

LaH3 LaTeH Cs2Te

Computed at

2021-11-09 01:43:40.317722

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: agm002072425).

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 agm002072425
data_agm002072425
_cell_length_a     4.54666
_cell_length_b     4.14160
_cell_length_c     15.34777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.73649
_cell_angle_gamma  90.00000
_cell_volume       288.98178
_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
  Cs1 Cs 0.54757 0.00000 0.03138 1.00000
  Cs2 Cs 0.54757 0.50000 0.53138 1.00000
  La1 La 0.03761 0.00000 0.32787 1.00000
  La2 La 0.03761 0.50000 0.82787 1.00000
  Te1 Te 0.53404 0.00000 0.75099 1.00000
  Te2 Te 0.53404 0.50000 0.25099 1.00000
  H1 H 0.04721 0.00000 0.47539 1.00000
  H2 H 0.04721 0.50000 0.97539 1.00000
  H3 H 0.04057 0.00000 0.89210 1.00000
  H4 H 0.04057 0.50000 0.39210 1.00000
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