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BPRhCl2

Alexandria ALEX

Alex-ID: agm002124141 · Space group: Cm (#8)

Basic Information

Formula
BPRhCl2
Alex-ID
agm002124141
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
193.33
ų
Cell a
9.2703
Å
Cell b
3.2489
Å
Cell c
6.8168
Å
α angle
90.00
°
β angle
109.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPRhCl2
P
2.00 · 20.0%
B
2.00 · 20.0%
Rh
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4189
eV/atom
Formation energy
-0.6342
eV/atom
Corrected total energy
-50.2348
eV
Raw total energy
-50.2348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.4196
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

ABCD2_346_spg8

Decomposition

P2Rh BP BCl3 PRh2

Computed at

2021-09-28 05:39:27

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: agm002124141).

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 agm002124141
data_agm002124141
_cell_length_a     9.27029
_cell_length_b     3.24886
_cell_length_c     6.81677
_cell_angle_alpha  90.00000
_cell_angle_beta   109.66640
_cell_angle_gamma  90.00000
_cell_volume       193.33052
_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 0.80242 0.00000 0.65936 1.00000
  P2 P 0.80242 0.50000 0.15936 1.00000
  B1 B 0.70623 0.00000 0.03128 1.00000
  B2 B 0.70623 0.50000 0.53128 1.00000
  Rh1 Rh 0.94290 0.00000 0.00477 1.00000
  Rh2 Rh 0.94290 0.50000 0.50477 1.00000
  Cl1 Cl 0.11613 0.00000 0.38635 1.00000
  Cl2 Cl 0.11613 0.50000 0.88635 1.00000
  Cl3 Cl 0.52155 0.00000 0.84303 1.00000
  Cl4 Cl 0.52155 0.50000 0.34303 1.00000
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