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BPRhCl2

Alexandria ALEX

Alex-ID: agm002124152 · Space group: P1 (#1)

Basic Information

Formula
BPRhCl2
Alex-ID
agm002124152
Elements
4
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.43
ų
Cell a
3.3320
Å
Cell b
3.6109
Å
Cell c
8.5020
Å
α angle
89.30
°
β angle
82.41
°
γ angle
76.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPRhCl2
P
1.00 · 20.0%
B
1.00 · 20.0%
Rh
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5844
eV/atom
Formation energy
-0.4687
eV/atom
Corrected total energy
-24.2902
eV
Raw total energy
-24.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_347_spg1

Decomposition

P2Rh BP BCl3 PRh2

Computed at

2021-09-28 05:05:47

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: agm002124152).

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 agm002124152
data_agm002124152
_cell_length_a     3.33196
_cell_length_b     3.61090
_cell_length_c     8.50202
_cell_angle_alpha  89.30407
_cell_angle_beta   82.41436
_cell_angle_gamma  76.16267
_cell_volume       98.43298
_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
  P1 P 0.57076 0.55900 0.26849 1.00000
  B1 B 0.04097 0.75799 0.20578 1.00000
  Rh1 Rh 0.99757 0.21700 0.06419 1.00000
  Cl1 Cl 0.66249 0.88988 0.88377 1.00000
  Cl2 Cl 0.53132 0.32717 0.48855 1.00000
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