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KLa2SmTe4

Alexandria ALEX

Alex-ID: agm004861609 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KLa2SmTe4
Alex-ID
agm004861609
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
277.57
ų
Cell a
4.5744
Å
Cell b
7.9496
Å
Cell c
8.0706
Å
α angle
71.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2SmTe4
K
1.00 · 12.5%
La
2.00 · 25.0%
Sm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-1.4554
eV/atom
Corrected total energy
-39.8902
eV
Raw total energy
-39.8902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.3645
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KLa4Te5 La4SmTe5 KSmTe2

Computed at

2022-07-16 17:01:34.568103

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: agm004861609).

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 agm004861609
data_agm004861609
_cell_length_a     4.57436
_cell_length_b     7.94958
_cell_length_c     8.07058
_cell_angle_alpha  71.04633
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       277.56884
_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
  K1 K 0.50000 0.50000 1.00000 1.00000
  La1 La 0.00000 0.00000 1.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Te1 Te 0.00000 0.75574 0.73779 1.00000
  Te2 Te 1.00000 0.24426 0.26221 1.00000
  Te3 Te 0.50000 0.74668 0.25863 1.00000
  Te4 Te 0.50000 0.25332 0.74137 1.00000
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