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PmInSeS

Alexandria ALEX

Alex-ID: agm005198370 · Space group: R3m (#160)

Basic Information

Formula
PmInSeS
Alex-ID
agm005198370
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.26
ų
Cell a
4.1992
Å
Cell b
4.1989
Å
Cell c
8.1147
Å
α angle
89.99
°
β angle
104.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmInSeS
Pm
1.00 · 25.0%
In
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-1.4772
eV/atom
Corrected total energy
-21.0470
eV
Raw total energy
-20.3836
eV

Electronic Structure

Indirect band gap
1.0933
eV
Direct band gap
1.7647
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Pm2Se3 InSe Pm2S3 In

Computed at

2022-07-11 15:17:15.877646

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: agm005198370).

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 agm005198370
data_agm005198370
_cell_length_a     4.19922
_cell_length_b     4.19888
_cell_length_c     8.11470
_cell_angle_alpha  89.99016
_cell_angle_beta   104.98592
_cell_angle_gamma  120.00023
_cell_volume       118.26085
_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
  Pm1 Pm 0.29460 0.54536 0.85477 1.00000
  In1 In 0.95425 0.37483 0.34539 1.00000
  Se1 Se 0.11737 0.95667 0.08919 1.00000
  S1 S 0.51167 0.15394 0.68030 1.00000
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