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Er5PaS6

Alexandria ALEX

Alex-ID: agm088555872 · Space group: P-3m1 (#164)

Basic Information

Formula
Er5PaS6
Alex-ID
agm088555872
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
245.63
ų
Cell a
3.8425
Å
Cell b
3.8425
Å
Cell c
19.2096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5PaS6
Er
5.00 · 41.7%
Pa
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.2202
eV/atom
Corrected total energy
-83.7201
eV
Raw total energy
-79.7393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.3454
Total magnetisation
-0.0780
μB

Additional Information

Prototype ID

AB5C6_619_spg164

Decomposition

Er4PaS5 ErS

Computed at

2025-03-27 15:03:18

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: agm088555872).

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 agm088555872
data_agm088555872
_cell_length_a     3.84251
_cell_length_b     3.84251
_cell_length_c     19.20963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       245.62916
_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
  Er1 Er 0.33333 0.66667 0.16325 1.00000
  Er2 Er 0.66667 0.33333 0.83675 1.00000
  Er3 Er 0.33333 0.66667 0.66667 1.00000
  Er4 Er 0.66667 0.33333 0.33333 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.24741 1.00000
  S2 S 0.00000 0.00000 0.75259 1.00000
  S3 S 0.33333 0.66667 0.41212 1.00000
  S4 S 0.66667 0.33333 0.58788 1.00000
  S5 S 0.33333 0.66667 0.91761 1.00000
  S6 S 0.66667 0.33333 0.08239 1.00000
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