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La3Pm(NdS2)4

Alexandria ALEX

Alex-ID: agm078545280 · Space group: R-3m (#166)

Basic Information

Formula
La3Pm(NdS2)4
Alex-ID
agm078545280
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
389.35
ų
Cell a
8.1951
Å
Cell b
8.1951
Å
Cell c
8.1951
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm(NdS2)4
La
3.00 · 18.8%
Pm
1.00 · 6.3%
Nd
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.4109
eV/atom
Corrected total energy
-110.2164
eV
Raw total energy
-104.9087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

La3NdS4 LaPm4S5 LaNd4S5

Computed at

2025-01-10 08:24:28

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: agm078545280).

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 agm078545280
data_agm078545280
_cell_length_a     8.19511
_cell_length_b     8.19511
_cell_length_c     8.19511
_cell_angle_alpha  60.01901
_cell_angle_beta   60.01901
_cell_angle_gamma  60.01901
_cell_volume       389.34702
_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 0.50000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  S1 S 0.75118 0.25190 0.75118 1.00000
  S2 S 0.24882 0.74810 0.24882 1.00000
  S3 S 0.25190 0.75118 0.75118 1.00000
  S4 S 0.74810 0.24882 0.24882 1.00000
  S5 S 0.75118 0.75118 0.25190 1.00000
  S6 S 0.24882 0.24882 0.74810 1.00000
  S7 S 0.25166 0.25166 0.25166 1.00000
  S8 S 0.74834 0.74834 0.74834 1.00000
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