Navigation

HEAS Data Platform · Materials Science Database

LaPm3(ErS2)4

Alexandria ALEX

Alex-ID: agm045453589 · Space group: R-3m (#166)

Basic Information

Formula
LaPm3(ErS2)4
Alex-ID
agm045453589
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
352.89
ų
Cell a
8.0104
Å
Cell b
8.0104
Å
Cell c
8.0104
Å
α angle
58.73
°
β angle
58.73
°
γ angle
58.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3(ErS2)4
La
1.00 · 6.3%
Pm
3.00 · 18.8%
Er
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.3463
eV/atom
Corrected total energy
-107.9918
eV
Raw total energy
-102.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
7.2532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm4ErS5 PmEr4S5 La2Er3S5

Computed at

2025-02-03 07:53:53

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: agm045453589).

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 agm045453589
data_agm045453589
_cell_length_a     8.01039
_cell_length_b     8.01039
_cell_length_c     8.01039
_cell_angle_alpha  58.72803
_cell_angle_beta   58.72803
_cell_angle_gamma  58.72803
_cell_volume       352.88941
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  S1 S 0.75809 0.25364 0.75809 1.00000
  S2 S 0.75809 0.75809 0.25364 1.00000
  S3 S 0.74418 0.74418 0.74418 1.00000
  S4 S 0.25364 0.75809 0.75809 1.00000
  S5 S 0.74636 0.24191 0.24191 1.00000
  S6 S 0.25582 0.25582 0.25582 1.00000
  S7 S 0.24191 0.24191 0.74636 1.00000
  S8 S 0.24191 0.74636 0.24191 1.00000
Get direct link