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LiSm2NpTe5

Alexandria ALEX

Alex-ID: agm005160407 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiSm2NpTe5
Alex-ID
agm005160407
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
541.42
ų
Cell a
4.3812
Å
Cell b
9.5512
Å
Cell c
13.2929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2NpTe5
Li
2.00 · 11.1%
Sm
4.00 · 22.2%
Np
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-1.0681
eV/atom
Corrected total energy
-99.2461
eV
Raw total energy
-99.2461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.6899
Total magnetisation
7.9850
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

LiNp5Te8 LiSmTe2 Sm2Te3

Computed at

2023-01-16 04:29:27.121952

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: agm005160407).

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 agm005160407
data_agm005160407
_cell_length_a     4.38120
_cell_length_b     9.55119
_cell_length_c     13.29294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.25903
_cell_volume       541.42416
_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 0.55560 0.11120 0.96187 1.00000
  Li2 Li 0.44440 0.88880 0.46187 1.00000
  Sm1 Sm 0.87242 0.74484 0.80162 1.00000
  Sm2 Sm 0.10732 0.21464 0.68542 1.00000
  Sm3 Sm 0.12758 0.25516 0.30162 1.00000
  Sm4 Sm 0.89268 0.78536 0.18542 1.00000
  Np1 Np 0.80043 0.60086 0.50828 1.00000
  Np2 Np 0.19957 0.39914 0.00828 1.00000
  Te1 Te 0.36656 0.73313 0.99922 1.00000
  Te2 Te 0.68740 0.37481 0.84285 1.00000
  Te3 Te 0.49744 0.99489 0.78057 1.00000
  Te4 Te 0.28460 0.56920 0.66977 1.00000
  Te5 Te 0.95275 0.90550 0.57437 1.00000
  Te6 Te 0.63344 0.26687 0.49922 1.00000
  Te7 Te 0.31260 0.62519 0.34285 1.00000
  Te8 Te 0.50256 0.00511 0.28057 1.00000
  Te9 Te 0.71540 0.43080 0.16977 1.00000
  Te10 Te 0.04725 0.09450 0.07437 1.00000
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