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La3Nd2YS6

Alexandria ALEX

Alex-ID: agm004600501 · Space group: C2/m (#12)

Basic Information

Formula
La3Nd2YS6
Alex-ID
agm004600501
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.58
ų
Cell a
7.0797
Å
Cell b
7.0797
Å
Cell c
7.0844
Å
α angle
99.60
°
β angle
99.60
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd2YS6
La
3.00 · 25.0%
Nd
2.00 · 16.7%
Y
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.4293
eV/atom
Corrected total energy
-84.7068
eV
Raw total energy
-80.7260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.7485
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LaNd4S5 La3NdS4 LaY4S5

Computed at

2022-06-30 05:19:34.695066

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: agm004600501).

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 agm004600501
data_agm004600501
_cell_length_a     7.07974
_cell_length_b     7.07974
_cell_length_c     7.08442
_cell_angle_alpha  99.60332
_cell_angle_beta   99.60332
_cell_angle_gamma  120.09059
_cell_volume       289.58083
_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 0.16960 0.83040 0.50000 1.00000
  La2 La 0.83040 0.16960 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33331 0.66669 0.00000 1.00000
  Nd2 Nd 0.66669 0.33331 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92055 0.59538 0.76096 1.00000
  S2 S 0.75566 0.75566 0.24207 1.00000
  S3 S 0.07945 0.40462 0.23904 1.00000
  S4 S 0.59538 0.92055 0.76096 1.00000
  S5 S 0.24434 0.24434 0.75793 1.00000
  S6 S 0.40462 0.07945 0.23904 1.00000
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