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La(Nd5S8)2

Alexandria ALEX

Alex-ID: agm017096552 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
La(Nd5S8)2
Alex-ID
agm017096552
Elements
3
Sites
27
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
637.76
ų
Cell a
8.6152
Å
Cell b
8.6152
Å
Cell c
8.5927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Nd5S8)2
La
1.00 · 3.7%
Nd
10.00 · 37.0%
S
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-2.4529
eV/atom
Corrected total energy
-184.9182
eV
Raw total energy
-174.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C16_9_spg81

Decomposition

LaNdS3 Nd5S6 Nd2S3

Computed at

2025-03-02 03:48:43

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: agm017096552).

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 agm017096552
data_agm017096552
_cell_length_a     8.61520
_cell_length_b     8.61520
_cell_length_c     8.59265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       637.76082
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.61832 0.25672 0.85552 1.00000
  Nd2 Nd 0.50000 0.00000 0.24291 1.00000
  Nd3 Nd 0.25672 0.38168 0.14448 1.00000
  Nd4 Nd 0.38168 0.74328 0.85552 1.00000
  Nd5 Nd 0.25764 0.13541 0.61868 1.00000
  Nd6 Nd 0.13541 0.74236 0.38132 1.00000
  Nd7 Nd 0.00000 0.50000 0.75709 1.00000
  Nd8 Nd 0.74236 0.86459 0.61868 1.00000
  Nd9 Nd 0.86459 0.25764 0.38132 1.00000
  Nd10 Nd 0.74328 0.61832 0.14448 1.00000
  S1 S 0.68396 0.57830 0.81889 1.00000
  S2 S 0.57783 0.16904 0.53923 1.00000
  S3 S 0.67516 0.93355 0.94061 1.00000
  S4 S 0.32484 0.06645 0.94061 1.00000
  S5 S 0.31604 0.42170 0.81889 1.00000
  S6 S 0.57830 0.31604 0.18111 1.00000
  S7 S 0.42217 0.83096 0.53923 1.00000
  S8 S 0.17636 0.07474 0.30025 1.00000
  S9 S 0.42170 0.68396 0.18111 1.00000
  S10 S 0.06645 0.67516 0.05939 1.00000
  S11 S 0.16904 0.42217 0.46077 1.00000
  S12 S 0.83096 0.57783 0.46077 1.00000
  S13 S 0.82364 0.92526 0.30025 1.00000
  S14 S 0.07474 0.82364 0.69975 1.00000
  S15 S 0.93355 0.32484 0.05939 1.00000
  S16 S 0.92526 0.17636 0.69975 1.00000
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