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PrErS3

Alexandria ALEX

Alex-ID: agm003710139 · Space group: C2/m (#12)

Basic Information

Formula
PrErS3
Alex-ID
agm003710139
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.74
ų
Cell a
3.9451
Å
Cell b
7.5099
Å
Cell c
8.6414
Å
α angle
87.32
°
β angle
90.00
°
γ angle
105.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErS3
Pr
2.00 · 20.0%
Er
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-2.4144
eV/atom
Corrected total energy
-67.6022
eV
Raw total energy
-63.6214
eV

Electronic Structure

Indirect band gap
0.5704
eV
Direct band gap
0.7748
eV
DOS at Fermi level
-0.0237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1586_spg12

Decomposition

Pr(ErS2)3 Pr2S3

Computed at

2022-05-02 03:34:43.066460

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: agm003710139).

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 agm003710139
data_agm003710139
_cell_length_a     3.94508
_cell_length_b     7.50992
_cell_length_c     8.64136
_cell_angle_alpha  87.32084
_cell_angle_beta   90.00000
_cell_angle_gamma  105.22784
_cell_volume       246.74059
_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
  Pr1 Pr 0.61484 0.22968 0.41236 1.00000
  Pr2 Pr 0.38515 0.77030 0.58763 1.00000
  Er1 Er 0.82841 0.65682 0.13512 1.00000
  Er2 Er 0.17158 0.34316 0.86486 1.00000
  S1 S 0.96334 0.92669 0.33693 1.00000
  S2 S 0.03665 0.07329 0.66306 1.00000
  S3 S 0.35768 0.71535 0.93367 1.00000
  S4 S 0.64231 0.28462 0.06632 1.00000
  S5 S 0.25614 0.51228 0.33565 1.00000
  S6 S 0.74385 0.48770 0.66434 1.00000
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