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LaPm2S3

Alexandria ALEX

Alex-ID: agm034294012 · Space group: C2/m (#12)

Basic Information

Formula
LaPm2S3
Alex-ID
agm034294012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.87
ų
Cell a
9.1329
Å
Cell b
9.1329
Å
Cell c
8.0998
Å
α angle
76.77
°
β angle
103.23
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2S3
La
2.00 · 16.7%
Pm
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.4154
eV/atom
Corrected total energy
-82.6073
eV
Raw total energy
-78.6265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
5.3912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

La3PmS4 LaPm4S5

Computed at

2025-02-03 06:12:11

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: agm034294012).

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 agm034294012
data_agm034294012
_cell_length_a     9.13291
_cell_length_b     9.13291
_cell_length_c     8.09985
_cell_angle_alpha  76.77204
_cell_angle_beta   103.22796
_cell_angle_gamma  154.09913
_cell_volume       286.86583
_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 0.83428 0.16572 0.16775 1.00000
  La2 La 0.16572 0.83428 0.83225 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83318 0.16682 0.66631 1.00000
  Pm3 Pm 0.16682 0.83318 0.33369 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33362 0.66638 0.42224 1.00000
  S2 S 0.66511 0.33489 0.08779 1.00000
  S3 S 0.66638 0.33362 0.57776 1.00000
  S4 S 0.99759 0.00241 0.74879 1.00000
  S5 S 0.00241 0.99759 0.25121 1.00000
  S6 S 0.33489 0.66511 0.91221 1.00000
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