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Pr3Y2ErS6

Alexandria ALEX

Alex-ID: agm033631707 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Y2ErS6
Alex-ID
agm033631707
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.50
ų
Cell a
8.9309
Å
Cell b
8.9309
Å
Cell c
8.0805
Å
α angle
77.68
°
β angle
102.32
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y2ErS6
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
Er
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.3365
eV/atom
Corrected total energy
-84.6430
eV
Raw total energy
-80.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
5.6420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

PrY4S5 Pr3Er2S5 Pr4YS5

Computed at

2025-03-07 20:04:21

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: agm033631707).

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 agm033631707
data_agm033631707
_cell_length_a     8.93089
_cell_length_b     8.93089
_cell_length_c     8.08053
_cell_angle_alpha  77.67755
_cell_angle_beta   102.32245
_cell_angle_gamma  154.32171
_cell_volume       272.50495
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83560 0.16440 0.66303 1.00000
  Pr3 Pr 0.16440 0.83560 0.33697 1.00000
  Y1 Y 0.16892 0.83108 0.83269 1.00000
  Y2 Y 0.83108 0.16892 0.16731 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66443 0.33557 0.07195 1.00000
  S2 S 0.33183 0.66817 0.40212 1.00000
  S3 S 0.33557 0.66443 0.92805 1.00000
  S4 S 0.99375 0.00625 0.23082 1.00000
  S5 S 0.00625 0.99375 0.76918 1.00000
  S6 S 0.66817 0.33183 0.59788 1.00000
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