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Pr6Si2CBr3

Alexandria ALEX

Alex-ID: agm004626596 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Si2CBr3
Alex-ID
agm004626596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.81
ų
Cell a
7.2008
Å
Cell b
7.2008
Å
Cell c
7.8717
Å
α angle
98.78
°
β angle
98.78
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Si2CBr3
Pr
6.00 · 50.0%
Si
2.00 · 16.7%
C
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.9817
eV/atom
Corrected total energy
-65.5727
eV
Raw total energy
-65.5727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr2CBr Pr3Si2 Pr3SiBr3

Computed at

2022-06-26 19:38:27.070531

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: agm004626596).

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 agm004626596
data_agm004626596
_cell_length_a     7.20084
_cell_length_b     7.20084
_cell_length_c     7.87171
_cell_angle_alpha  98.78390
_cell_angle_beta   98.78390
_cell_angle_gamma  119.94332
_cell_volume       336.81258
_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
  Pr1 Pr 0.93381 0.62712 0.80148 1.00000
  Pr2 Pr 0.76019 0.76019 0.19944 1.00000
  Pr3 Pr 0.06619 0.37288 0.19852 1.00000
  Pr4 Pr 0.62712 0.93381 0.80148 1.00000
  Pr5 Pr 0.23981 0.23981 0.80056 1.00000
  Pr6 Pr 0.37288 0.06619 0.19852 1.00000
  Si1 Si 0.33355 0.66645 0.00000 1.00000
  Si2 Si 0.66645 0.33355 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.17085 0.82915 0.50000 1.00000
  Br2 Br 0.82915 0.17085 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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