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La2Nd3SmS6

Alexandria ALEX

Alex-ID: agm032002186 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3SmS6
Alex-ID
agm032002186
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.84
ų
Cell a
9.1405
Å
Cell b
9.1405
Å
Cell c
8.1793
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3SmS6
La
2.00 · 16.7%
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.4086
eV/atom
Corrected total energy
-82.5629
eV
Raw total energy
-78.5821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.5420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

LaNd4S5 La3NdS4 LaSmS2

Computed at

2025-02-28 20:52:55

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: agm032002186).

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 agm032002186
data_agm032002186
_cell_length_a     9.14045
_cell_length_b     9.14045
_cell_length_c     8.17929
_cell_angle_alpha  77.07197
_cell_angle_beta   102.92803
_cell_angle_gamma  154.16511
_cell_volume       289.84401
_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 0.16650 0.83350 0.83216 1.00000
  La2 La 0.83350 0.16650 0.16784 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.83351 0.16649 0.66617 1.00000
  Nd3 Nd 0.16649 0.83351 0.33383 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66414 0.33586 0.08522 1.00000
  S2 S 0.33351 0.66649 0.42026 1.00000
  S3 S 0.33586 0.66414 0.91478 1.00000
  S4 S 0.00102 0.99898 0.24671 1.00000
  S5 S 0.99898 0.00102 0.75329 1.00000
  S6 S 0.66649 0.33351 0.57974 1.00000
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