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Pr3InS6

Alexandria ALEX

Alex-ID: agm003572285 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr3InS6
Alex-ID
agm003572285
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
529.24
ų
Cell a
6.8356
Å
Cell b
8.9101
Å
Cell c
8.9101
Å
α angle
102.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3InS6
Pr
6.00 · 30.0%
In
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-2.0860
eV/atom
Corrected total energy
-125.4916
eV
Raw total energy
-117.5300
eV

Electronic Structure

Indirect band gap
2.1253
eV
Direct band gap
2.2118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

Pr3InS6

Computed at

2022-04-02 06:15:46.888319

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: agm003572285).

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 agm003572285
data_agm003572285
_cell_length_a     6.83556
_cell_length_b     8.91008
_cell_length_c     8.91008
_cell_angle_alpha  102.77642
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.23575
_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 0.48148 0.91263 0.71428 1.00000
  Pr2 Pr 0.98148 0.71428 0.91263 1.00000
  Pr3 Pr 0.39763 0.40147 0.59853 1.00000
  Pr4 Pr 0.89763 0.59853 0.40147 1.00000
  Pr5 Pr 0.98148 0.08737 0.28572 1.00000
  Pr6 Pr 0.48148 0.28572 0.08737 1.00000
  In1 In 0.01215 0.19859 0.80141 1.00000
  In2 In 0.51215 0.80141 0.19859 1.00000
  S1 S 0.18894 0.68801 0.63476 1.00000
  S2 S 0.68894 0.63476 0.68801 1.00000
  S3 S 0.20478 0.43703 0.90231 1.00000
  S4 S 0.70478 0.90231 0.43703 1.00000
  S5 S 0.17056 0.03408 0.96592 1.00000
  S6 S 0.65462 0.21951 0.78049 1.00000
  S7 S 0.15462 0.78049 0.21951 1.00000
  S8 S 0.67056 0.96592 0.03408 1.00000
  S9 S 0.20478 0.09769 0.56297 1.00000
  S10 S 0.70478 0.56297 0.09769 1.00000
  S11 S 0.18894 0.36524 0.31199 1.00000
  S12 S 0.68894 0.31199 0.36524 1.00000
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