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La2SmTe4

Alexandria ALEX

Alex-ID: agm005877322 · Space group: Imma (#74)

Basic Information

Formula
La2SmTe4
Alex-ID
agm005877322
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
518.48
ų
Cell a
9.0307
Å
Cell b
8.9958
Å
Cell c
8.9958
Å
α angle
60.72
°
β angle
59.87
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmTe4
La
4.00 · 28.6%
Sm
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.5279
eV/atom
Corrected total energy
-75.6805
eV
Raw total energy
-75.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

La2(SmTe2)3 La2Te3

Computed at

2023-10-16 09:57:16

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: agm005877322).

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 agm005877322
data_agm005877322
_cell_length_a     9.03070
_cell_length_b     8.99578
_cell_length_c     8.99578
_cell_angle_alpha  60.71791
_cell_angle_beta   59.87153
_cell_angle_gamma  59.87152
_cell_volume       518.47761
_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
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.25909 0.24669 0.23514 1.00000
  Te2 Te 0.74091 0.26486 0.25331 1.00000
  Te3 Te 0.25909 0.73514 0.74669 1.00000
  Te4 Te 0.74091 0.75331 0.76486 1.00000
  Te5 Te 0.74900 0.74720 0.24720 1.00000
  Te6 Te 0.74340 0.25280 0.75280 1.00000
  Te7 Te 0.25660 0.74720 0.24720 1.00000
  Te8 Te 0.25100 0.25280 0.75280 1.00000
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