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Pr6B2(CBr)3

Alexandria ALEX

Alex-ID: agm009324331 · Space group: P2/m (#10)

Basic Information

Formula
Pr6B2(CBr)3
Alex-ID
agm009324331
Elements
4
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
318.61
ų
Cell a
8.6433
Å
Cell b
3.8728
Å
Cell c
10.3022
Å
α angle
90.00
°
β angle
112.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6B2(CBr)3
Pr
6.00 · 42.9%
B
2.00 · 14.3%
C
3.00 · 21.4%
Br
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8410
eV/atom
Corrected total energy
-86.5231
eV
Raw total energy
-86.5231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D6_6_spg10

Decomposition

Pr6B2(CBr)3

Computed at

2024-12-08 03:34:53

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: agm009324331).

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 agm009324331
data_agm009324331
_cell_length_a     8.64326
_cell_length_b     3.87277
_cell_length_c     10.30224
_cell_angle_alpha  90.00000
_cell_angle_beta   112.49801
_cell_angle_gamma  90.00000
_cell_volume       318.60527
_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 0.28811 0.00000 0.48217 1.00000
  Pr2 Pr 0.94865 0.50000 0.16295 1.00000
  Pr3 Pr 0.37496 0.50000 0.22715 1.00000
  Pr4 Pr 0.71189 0.00000 0.51783 1.00000
  Pr5 Pr 0.05135 0.50000 0.83705 1.00000
  Pr6 Pr 0.62504 0.50000 0.77285 1.00000
  B1 B 0.09105 0.00000 0.06657 1.00000
  B2 B 0.90895 0.00000 0.93343 1.00000
  C1 C 0.16961 0.00000 0.22543 1.00000
  C2 C 0.83039 0.00000 0.77457 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.34801 0.00000 0.81245 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Br3 Br 0.65199 0.00000 0.18755 1.00000
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