Navigation

HEAS Data Platform · Materials Science Database

Pm7SBr12

Alexandria ALEX

Alex-ID: agm005803531 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm7SBr12
Alex-ID
agm005803531
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
650.00
ų
Cell a
9.2838
Å
Cell b
9.2838
Å
Cell c
9.2838
Å
α angle
107.87
°
β angle
107.87
°
γ angle
107.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7SBr12
Pm
7.00 · 35.0%
S
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7943
eV/atom
Corrected total energy
-93.3428
eV
Raw total energy
-92.6794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Pm7SBr12

Computed at

2023-07-16 09:48:21.617084

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: agm005803531).

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 agm005803531
data_agm005803531
_cell_length_a     9.28382
_cell_length_b     9.28382
_cell_length_c     9.28382
_cell_angle_alpha  107.86601
_cell_angle_beta   107.86602
_cell_angle_gamma  107.86602
_cell_volume       650.00048
_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 0.96316 0.68261 0.88906 1.00000
  Pm2 Pm 0.31739 0.11094 0.03684 1.00000
  Pm3 Pm 0.11094 0.03684 0.31739 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.88906 0.96316 0.68261 1.00000
  Pm6 Pm 0.68261 0.88906 0.96316 1.00000
  Pm7 Pm 0.03684 0.31739 0.11094 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92343 0.31300 0.77527 1.00000
  Br2 Br 0.68700 0.22473 0.07657 1.00000
  Br3 Br 0.47478 0.15581 0.39068 1.00000
  Br4 Br 0.84419 0.60932 0.52522 1.00000
  Br5 Br 0.22473 0.07657 0.68700 1.00000
  Br6 Br 0.60932 0.52522 0.84419 1.00000
  Br7 Br 0.39068 0.47478 0.15581 1.00000
  Br8 Br 0.77527 0.92343 0.31300 1.00000
  Br9 Br 0.15581 0.39068 0.47478 1.00000
  Br10 Br 0.52522 0.84419 0.60932 1.00000
  Br11 Br 0.31300 0.77527 0.92343 1.00000
  Br12 Br 0.07657 0.68700 0.22473 1.00000
Get direct link