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La3Ce(NdS3)2

Alexandria ALEX

Alex-ID: agm030997110 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce(NdS3)2
Alex-ID
agm030997110
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.00
ų
Cell a
9.1973
Å
Cell b
9.1973
Å
Cell c
8.1820
Å
α angle
77.03
°
β angle
77.03
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(NdS3)2
La
3.00 · 25.0%
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.4338
eV/atom
Corrected total energy
-84.2310
eV
Raw total energy
-80.2502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
10.6480
Total magnetisation
1.0081
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La3NdS4 Ce3NdS4 LaNd4S5

Computed at

2024-11-09 04:46:17.982069

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: agm030997110).

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 agm030997110
data_agm030997110
_cell_length_a     9.19733
_cell_length_b     9.19733
_cell_length_c     8.18203
_cell_angle_alpha  77.03467
_cell_angle_beta   77.03467
_cell_angle_gamma  25.88133
_cell_volume       294.00402
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83439 0.83439 0.33147 1.00000
  La3 La 0.16561 0.16561 0.66853 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.16835 0.16835 0.16415 1.00000
  Nd2 Nd 0.83165 0.83165 0.83585 1.00000
  S1 S 0.66533 0.66533 0.92062 1.00000
  S2 S 0.33268 0.33268 0.58725 1.00000
  S3 S 0.33467 0.33467 0.07938 1.00000
  S4 S 0.99745 0.99745 0.75669 1.00000
  S5 S 0.00255 0.00255 0.24331 1.00000
  S6 S 0.66732 0.66732 0.41275 1.00000
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