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LaNdThS3

Alexandria ALEX

Alex-ID: agm050733974 · Space group: P2_1/m (#11)

Basic Information

Formula
LaNdThS3
Alex-ID
agm050733974
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
289.53
ų
Cell a
7.0735
Å
Cell b
4.0618
Å
Cell c
10.0773
Å
α angle
90.00
°
β angle
90.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdThS3
La
2.00 · 16.7%
Nd
2.00 · 16.7%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-2.3362
eV/atom
Corrected total energy
-87.0430
eV
Raw total energy
-83.0622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
6.7193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_371_spg11

Decomposition

La3NdS4 LaNd4S5 NdTh3S4

Computed at

2025-02-28 20:21:40

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: agm050733974).

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 agm050733974
data_agm050733974
_cell_length_a     7.07349
_cell_length_b     4.06176
_cell_length_c     10.07735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.14578
_cell_angle_gamma  90.00000
_cell_volume       289.52992
_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 0.91478 0.75000 0.33464 1.00000
  La2 La 0.08522 0.25000 0.66536 1.00000
  Nd1 Nd 0.25226 0.75000 0.99608 1.00000
  Nd2 Nd 0.74774 0.25000 0.00392 1.00000
  Th1 Th 0.58150 0.75000 0.66615 1.00000
  Th2 Th 0.41850 0.25000 0.33385 1.00000
  S1 S 0.42165 0.25000 0.83348 1.00000
  S2 S 0.57835 0.75000 0.16652 1.00000
  S3 S 0.91108 0.75000 0.83638 1.00000
  S4 S 0.08892 0.25000 0.16362 1.00000
  S5 S 0.74463 0.25000 0.50290 1.00000
  S6 S 0.25537 0.75000 0.49710 1.00000
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