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La5PmS8

Alexandria ALEX

Alex-ID: agm003682007 · Space group: I-4 (#82)

Basic Information

Formula
La5PmS8
Alex-ID
agm003682007
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
330.27
ų
Cell a
7.5423
Å
Cell b
7.5423
Å
Cell c
7.5423
Å
α angle
109.23
°
β angle
109.95
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PmS8
La
5.00 · 35.7%
Pm
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-2.5234
eV/atom
Corrected total energy
-97.7346
eV
Raw total energy
-92.4269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
10.6899
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

La3PmS4 La2S3 LaPm4S5

Computed at

2022-04-11 03:30:40.002966

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: agm003682007).

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 agm003682007
data_agm003682007
_cell_length_a     7.54233
_cell_length_b     7.54233
_cell_length_c     7.54233
_cell_angle_alpha  109.23316
_cell_angle_beta   109.94839
_cell_angle_gamma  109.23316
_cell_volume       330.27256
_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 0.00668 0.38224 0.12537 1.00000
  La2 La 0.87463 0.88131 0.25687 1.00000
  La3 La 0.74313 0.61776 0.62444 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.37556 0.11869 0.99332 1.00000
  Pm1 Pm 0.25000 0.50000 0.75000 1.00000
  S1 S 0.12837 0.75088 0.02264 1.00000
  S2 S 0.97736 0.10572 0.72823 1.00000
  S3 S 0.77851 0.25267 0.37730 1.00000
  S4 S 0.62270 0.40122 0.87537 1.00000
  S5 S 0.47415 0.59878 0.22149 1.00000
  S6 S 0.62251 0.89428 0.87163 1.00000
  S7 S 0.27177 0.24912 0.37749 1.00000
  S8 S 0.12463 0.74733 0.52585 1.00000
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