Navigation

HEAS Data Platform · Materials Science Database

Pr(InS2)3

Alexandria ALEX

Alex-ID: agm003578366 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr(InS2)3
Alex-ID
agm003578366
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
457.12
ų
Cell a
3.9363
Å
Cell b
11.3795
Å
Cell c
11.0368
Å
α angle
112.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(InS2)3
Pr
2.00 · 10.0%
In
6.00 · 30.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.2882
eV/atom
Corrected total energy
-101.4801
eV
Raw total energy
-93.5186
eV

Electronic Structure

Indirect band gap
0.9482
eV
Direct band gap
1.0313
eV
DOS at Fermi level
-0.0352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_337_spg11

Decomposition

Pr3InS6 In2S3

Computed at

2022-04-02 06:18:11.842739

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: agm003578366).

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 agm003578366
data_agm003578366
_cell_length_a     3.93628
_cell_length_b     11.37952
_cell_length_c     11.03676
_cell_angle_alpha  112.38352
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.12146
_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 0.75000 0.05582 0.70686 1.00000
  Pr2 Pr 0.25000 0.94418 0.29314 1.00000
  In1 In 0.75000 0.44475 0.83333 1.00000
  In2 In 0.25000 0.55525 0.16667 1.00000
  In3 In 0.75000 0.70300 0.48089 1.00000
  In4 In 0.25000 0.29700 0.51911 1.00000
  In5 In 0.75000 0.16973 0.09959 1.00000
  In6 In 0.25000 0.83027 0.90041 1.00000
  S1 S 0.75000 0.45196 0.60334 1.00000
  S2 S 0.25000 0.54804 0.39666 1.00000
  S3 S 0.75000 0.92653 0.08382 1.00000
  S4 S 0.25000 0.07347 0.91618 1.00000
  S5 S 0.75000 0.39497 0.05970 1.00000
  S6 S 0.25000 0.60503 0.94030 1.00000
  S7 S 0.75000 0.73684 0.25802 1.00000
  S8 S 0.25000 0.26316 0.74198 1.00000
  S9 S 0.75000 0.10564 0.46421 1.00000
  S10 S 0.25000 0.89436 0.53579 1.00000
  S11 S 0.75000 0.79634 0.73911 1.00000
  S12 S 0.25000 0.20366 0.26089 1.00000
Get direct link