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Li2Er2PaS6

Alexandria ALEX

Alex-ID: agm004586239 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Er2PaS6
Alex-ID
agm004586239
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.40
ų
Cell a
6.8037
Å
Cell b
6.8037
Å
Cell c
6.5665
Å
α angle
99.94
°
β angle
99.94
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er2PaS6
Li
2.00 · 18.2%
Er
2.00 · 18.2%
Pa
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-2.1174
eV/atom
Corrected total energy
-70.5078
eV
Raw total energy
-66.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
3.0562
Total magnetisation
1.0289
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

PaS2 LiErS2

Computed at

2022-06-24 02:50:47.337509

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: agm004586239).

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 agm004586239
data_agm004586239
_cell_length_a     6.80369
_cell_length_b     6.80369
_cell_length_c     6.56652
_cell_angle_alpha  99.94041
_cell_angle_beta   99.94041
_cell_angle_gamma  119.88389
_cell_volume       247.40219
_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
  Li1 Li 0.82972 0.17028 0.00000 1.00000
  Li2 Li 0.17028 0.82972 0.00000 1.00000
  Er1 Er 0.33501 0.66499 0.50000 1.00000
  Er2 Er 0.66499 0.33501 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75451 0.75451 0.74425 1.00000
  S2 S 0.07423 0.41237 0.74388 1.00000
  S3 S 0.24549 0.24549 0.25575 1.00000
  S4 S 0.41237 0.07423 0.74388 1.00000
  S5 S 0.92577 0.58763 0.25612 1.00000
  S6 S 0.58763 0.92577 0.25612 1.00000
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