Navigation

HEAS Data Platform · Materials Science Database

Pm6InSi2

Alexandria ALEX

Alex-ID: agm005696146 · Space group: Immm (#71)

Basic Information

Formula
Pm6InSi2
Alex-ID
agm005696146
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
517.21
ų
Cell a
8.7672
Å
Cell b
8.7672
Å
Cell c
8.7672
Å
α angle
106.13
°
β angle
110.02
°
γ angle
112.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6InSi2
Pm
12.00 · 66.7%
In
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4940
eV/atom
Corrected total energy
-93.1305
eV
Raw total energy
-93.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
15.0315
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pm6InSi2

Computed at

2023-07-09 13:39:02.676880

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: agm005696146).

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 agm005696146
data_agm005696146
_cell_length_a     8.76717
_cell_length_b     8.76717
_cell_length_c     8.76717
_cell_angle_alpha  106.12696
_cell_angle_beta   110.01933
_cell_angle_gamma  112.32725
_cell_volume       517.20941
_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 0.53810 0.72309 0.81501 1.00000
  Pm2 Pm 0.46190 0.27691 0.18498 1.00000
  Pm3 Pm 0.09193 0.27691 0.81501 1.00000
  Pm4 Pm 0.90807 0.72309 0.18499 1.00000
  Pm5 Pm 0.79462 0.76056 0.55517 1.00000
  Pm6 Pm 0.20538 0.23944 0.44483 1.00000
  Pm7 Pm 0.20538 0.76056 0.96594 1.00000
  Pm8 Pm 0.79462 0.23944 0.03406 1.00000
  Pm9 Pm 0.70499 0.38491 0.67993 1.00000
  Pm10 Pm 0.29501 0.61509 0.32007 1.00000
  Pm11 Pm 0.29501 0.97494 0.67993 1.00000
  Pm12 Pm 0.70499 0.02506 0.32007 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38702 0.88702 1.00000
  Si2 Si 0.50000 0.61298 0.11298 1.00000
  Si3 Si 0.62635 1.00000 0.62635 1.00000
  Si4 Si 0.37365 0.00000 0.37365 1.00000
Get direct link