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Ca3La(SmTe3)2

Alexandria ALEX

Alex-ID: agm004615261 · Space group: C2/m (#12)

Basic Information

Formula
Ca3La(SmTe3)2
Alex-ID
agm004615261
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.54
ų
Cell a
7.7240
Å
Cell b
7.7240
Å
Cell c
7.8917
Å
α angle
99.41
°
β angle
99.41
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3La(SmTe3)2
Ca
3.00 · 25.0%
La
1.00 · 8.3%
Sm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.5252
eV/atom
Corrected total energy
-57.5336
eV
Raw total energy
-57.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La4SmTe5 CaTe SmTe

Computed at

2022-06-26 15:49:33.826329

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: agm004615261).

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 agm004615261
data_agm004615261
_cell_length_a     7.72402
_cell_length_b     7.72402
_cell_length_c     7.89170
_cell_angle_alpha  99.41449
_cell_angle_beta   99.41449
_cell_angle_gamma  119.94965
_cell_volume       385.53769
_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
  Ca1 Ca 0.16463 0.83537 0.50000 1.00000
  Ca2 Ca 0.83537 0.16463 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33337 0.66663 0.00000 1.00000
  Sm2 Sm 0.66663 0.33337 0.00000 1.00000
  Te1 Te 0.91523 0.57638 0.74552 1.00000
  Te2 Te 0.74581 0.74581 0.25342 1.00000
  Te3 Te 0.08477 0.42362 0.25448 1.00000
  Te4 Te 0.57638 0.91523 0.74552 1.00000
  Te5 Te 0.25419 0.25419 0.74658 1.00000
  Te6 Te 0.42362 0.08477 0.25448 1.00000
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