Navigation

HEAS Data Platform · Materials Science Database

Pm6B2SCl3

Alexandria ALEX

Alex-ID: agm004635488 · Space group: C2/m (#12)

Basic Information

Formula
Pm6B2SCl3
Alex-ID
agm004635488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.65
ų
Cell a
6.8745
Å
Cell b
6.8745
Å
Cell c
7.3465
Å
α angle
98.98
°
β angle
98.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6B2SCl3
Pm
6.00 · 50.0%
B
2.00 · 16.7%
S
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.4332
eV/atom
Corrected total energy
-66.9465
eV
Raw total energy
-66.2831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm6S5 Pm3BCl3 Pm PmB4

Computed at

2022-06-26 10:59:27.384430

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: agm004635488).

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 agm004635488
data_agm004635488
_cell_length_a     6.87445
_cell_length_b     6.87445
_cell_length_c     7.34648
_cell_angle_alpha  98.97908
_cell_angle_beta   98.97908
_cell_angle_gamma  119.99840
_cell_volume       285.64936
_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 0.93149 0.58050 0.79494 1.00000
  Pm2 Pm 0.71688 0.71688 0.20454 1.00000
  Pm3 Pm 0.06851 0.41950 0.20506 1.00000
  Pm4 Pm 0.58050 0.93149 0.79494 1.00000
  Pm5 Pm 0.28312 0.28312 0.79546 1.00000
  Pm6 Pm 0.41950 0.06851 0.20506 1.00000
  B1 B 0.33327 0.66673 0.00000 1.00000
  B2 B 0.66673 0.33327 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16663 0.83337 0.50000 1.00000
  Cl2 Cl 0.83337 0.16663 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
Get direct link