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La(ScTe2)2

Alexandria ALEX

Alex-ID: agm013074232 · Space group: C2/m (#12)

Basic Information

Formula
La(ScTe2)2
Alex-ID
agm013074232
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.97
ų
Cell a
8.5935
Å
Cell b
8.5935
Å
Cell c
7.2493
Å
α angle
65.45
°
β angle
114.55
°
γ angle
151.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ScTe2)2
La
1.00 · 14.3%
Sc
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.3232
eV/atom
Corrected total energy
-39.4197
eV
Raw total energy
-39.4197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8425
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

La2Te3 ScTe Sc3Te4

Computed at

2025-04-19 04:06:52

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: agm013074232).

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 agm013074232
data_agm013074232
_cell_length_a     8.59355
_cell_length_b     8.59355
_cell_length_c     7.24935
_cell_angle_alpha  65.45276
_cell_angle_beta   114.54724
_cell_angle_gamma  151.33952
_cell_volume       231.96527
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.74808 0.25192 0.73260 1.00000
  Sc2 Sc 0.25192 0.74808 0.26740 1.00000
  Te1 Te 0.86528 0.13472 0.52402 1.00000
  Te2 Te 0.13472 0.86528 0.47598 1.00000
  Te3 Te 0.64114 0.35886 0.97470 1.00000
  Te4 Te 0.35886 0.64114 0.02530 1.00000
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