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Pr2ErS3

Alexandria ALEX

Alex-ID: agm005649663 · Space group: C2/m (#12)

Basic Information

Formula
Pr2ErS3
Alex-ID
agm005649663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.17
ų
Cell a
6.9460
Å
Cell b
6.9460
Å
Cell c
7.0348
Å
α angle
99.47
°
β angle
99.47
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ErS3
Pr
4.00 · 33.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.3321
eV/atom
Corrected total energy
-81.0115
eV
Raw total energy
-77.0308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.0877
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Pr3Er2S5 Pr4ErS5

Computed at

2023-08-25 04:12:30.407472

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: agm005649663).

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 agm005649663
data_agm005649663
_cell_length_a     6.94605
_cell_length_b     6.94605
_cell_length_c     7.03481
_cell_angle_alpha  99.47409
_cell_angle_beta   99.47410
_cell_angle_gamma  120.11580
_cell_volume       277.17177
_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 0.83334 0.16666 0.50000 1.00000
  Pr2 Pr 0.33333 0.66667 0.00000 1.00000
  Pr3 Pr 0.17280 0.82720 0.50000 1.00000
  Pr4 Pr 0.49387 0.50613 0.50000 1.00000
  Er1 Er 0.99961 0.00039 1.00000 1.00000
  Er2 Er 0.66705 0.33295 0.00000 1.00000
  S1 S 0.60321 0.93654 0.76915 1.00000
  S2 S 0.06345 0.39679 0.23085 1.00000
  S3 S 0.90776 0.58815 0.76392 1.00000
  S4 S 0.25482 0.24109 0.76391 1.00000
  S5 S 0.41185 0.09224 0.23609 1.00000
  S6 S 0.75891 0.74518 0.23609 1.00000
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