Navigation

HEAS Data Platform · Materials Science Database

Pm6Si2AsBr3

Alexandria ALEX

Alex-ID: agm004596342 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Si2AsBr3
Alex-ID
agm004596342
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.72
ų
Cell a
4.2467
Å
Cell b
8.7386
Å
Cell c
9.7176
Å
α angle
105.34
°
β angle
102.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Si2AsBr3
Pm
6.00 · 50.0%
Si
2.00 · 16.7%
As
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.1992
eV/atom
Corrected total energy
-63.4086
eV
Raw total energy
-63.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.3798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm6As5Br Pm3Si2 Pm3SiBr3 Pm

Computed at

2022-06-29 15:34:12.709574

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: agm004596342).

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 agm004596342
data_agm004596342
_cell_length_a     4.24669
_cell_length_b     8.73861
_cell_length_c     9.71756
_cell_angle_alpha  105.34354
_cell_angle_beta   102.62131
_cell_angle_gamma  90.00000
_cell_volume       338.72204
_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 0.33913 0.88857 0.67827 1.00000
  Pm2 Pm 0.67544 0.56163 0.35088 1.00000
  Pm3 Pm 0.66087 0.11143 0.32173 1.00000
  Pm4 Pm 0.01204 0.23175 0.02408 1.00000
  Pm5 Pm 0.98796 0.76825 0.97592 1.00000
  Pm6 Pm 0.32456 0.43837 0.64912 1.00000
  Si1 Si 0.83299 0.66621 0.66598 1.00000
  Si2 Si 0.16701 0.33379 0.33402 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83435 0.16693 0.66870 1.00000
  Br3 Br 0.16565 0.83307 0.33130 1.00000
Get direct link