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Pm6B2SI3

Alexandria ALEX

Alex-ID: agm004635486 · Space group: C2/m (#12)

Basic Information

Formula
Pm6B2SI3
Alex-ID
agm004635486
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.61
ų
Cell a
7.0312
Å
Cell b
7.0312
Å
Cell c
8.0481
Å
α angle
98.37
°
β angle
98.37
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6B2SI3
Pm
6.00 · 50.0%
B
2.00 · 16.7%
S
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-1.0052
eV/atom
Corrected total energy
-62.6983
eV
Raw total energy
-62.0348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm2SI2 Pm Pm4BI5 PmB4

Computed at

2022-06-26 11:06:16.468752

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: agm004635486).

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 agm004635486
data_agm004635486
_cell_length_a     7.03123
_cell_length_b     7.03123
_cell_length_c     8.04806
_cell_angle_alpha  98.37275
_cell_angle_beta   98.37275
_cell_angle_gamma  120.00706
_cell_volume       329.61348
_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 0.93910 0.58824 0.81736 1.00000
  Pm2 Pm 0.70979 0.70979 0.18198 1.00000
  Pm3 Pm 0.06090 0.41176 0.18264 1.00000
  Pm4 Pm 0.58824 0.93910 0.81736 1.00000
  Pm5 Pm 0.29021 0.29021 0.81802 1.00000
  Pm6 Pm 0.41176 0.06090 0.18264 1.00000
  B1 B 0.33334 0.66666 0.00000 1.00000
  B2 B 0.66666 0.33334 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16492 0.83508 0.50000 1.00000
  I2 I 0.83508 0.16492 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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