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Pr2S3

Alexandria ALEX

Alex-ID: agm002182437 · Space group: C2/m (#12)

Basic Information

Formula
Pr2S3
Alex-ID
agm002182437
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.44
ų
Cell a
7.0850
Å
Cell b
7.2377
Å
Cell c
7.2552
Å
α angle
59.92
°
β angle
70.47
°
γ angle
80.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2S3
Pr
4.00 · 40.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-2.3759
eV/atom
Corrected total energy
-67.6596
eV
Raw total energy
-63.6788
eV

Electronic Structure

Indirect band gap
1.8072
eV
Direct band gap
1.9160
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_27_spg8

Decomposition

Pr2S3

Computed at

2018-06-10 04:55:54

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: agm002182437).

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 agm002182437
data_agm002182437
_cell_length_a     7.08499
_cell_length_b     7.23773
_cell_length_c     7.25519
_cell_angle_alpha  59.92472
_cell_angle_beta   70.47347
_cell_angle_gamma  80.35575
_cell_volume       303.43558
_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 0.99808 0.99064 0.00477 1.00000
  Pr2 Pr 0.99816 0.67259 0.66377 1.00000
  Pr3 Pr 0.99847 0.33160 0.33421 1.00000
  Pr4 Pr 0.49823 0.33161 0.83413 1.00000
  S1 S 0.23251 0.01457 0.24067 1.00000
  S2 S 0.23252 0.64861 0.92367 1.00000
  S3 S 0.23180 0.33156 0.60864 1.00000
  S4 S 0.76396 0.64848 0.42767 1.00000
  S5 S 0.76451 0.33161 0.05984 1.00000
  S6 S 0.76395 0.01469 0.74453 1.00000
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