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LiSm2InTe5

Alexandria ALEX

Alex-ID: agm005160340 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiSm2InTe5
Alex-ID
agm005160340
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
541.66
ų
Cell a
4.3418
Å
Cell b
9.8661
Å
Cell c
12.9624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2InTe5
Li
2.00 · 11.1%
Sm
4.00 · 22.2%
In
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-1.0058
eV/atom
Corrected total energy
-77.7818
eV
Raw total energy
-77.7818
eV

Electronic Structure

Indirect band gap
0.7734
eV
Direct band gap
0.8195
eV
DOS at Fermi level
-0.1481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Sm2Te3 LiInTe2

Computed at

2023-01-09 12:40:50.837008

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: agm005160340).

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 agm005160340
data_agm005160340
_cell_length_a     4.34184
_cell_length_b     9.86608
_cell_length_c     12.96238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.71131
_cell_volume       541.66043
_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
  Li1 Li 0.78278 0.56555 0.51531 1.00000
  Li2 Li 0.21722 0.43445 0.01531 1.00000
  Sm1 Sm 0.87383 0.74766 0.80350 1.00000
  Sm2 Sm 0.12296 0.24592 0.67786 1.00000
  Sm3 Sm 0.12617 0.25234 0.30350 1.00000
  Sm4 Sm 0.87704 0.75408 0.17786 1.00000
  In1 In 0.58611 0.17222 0.97122 1.00000
  In2 In 0.41389 0.82778 0.47122 1.00000
  Te1 Te 0.35925 0.71849 0.99393 1.00000
  Te2 Te 0.69832 0.39664 0.83013 1.00000
  Te3 Te 0.50630 0.01260 0.78394 1.00000
  Te4 Te 0.29570 0.59140 0.66112 1.00000
  Te5 Te 0.96240 0.92480 0.58697 1.00000
  Te6 Te 0.64075 0.28151 0.49393 1.00000
  Te7 Te 0.30168 0.60336 0.33013 1.00000
  Te8 Te 0.49370 0.98740 0.28394 1.00000
  Te9 Te 0.70430 0.40860 0.16112 1.00000
  Te10 Te 0.03760 0.07520 0.08697 1.00000
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