Navigation

HEAS Data Platform · Materials Science Database

HfBPRhCl

Alexandria ALEX

Alex-ID: agm002124352 · Space group: Pm (#6)

Basic Information

Formula
HfBPRhCl
Alex-ID
agm002124352
Elements
5
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
98.38
ų
Cell a
3.2387
Å
Cell b
3.7305
Å
Cell c
8.2034
Å
α angle
90.00
°
β angle
96.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBPRhCl
Rh
1.00 · 20.0%
B
1.00 · 20.0%
Hf
1.00 · 20.0%
P
1.00 · 20.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6201
eV/atom
Formation energy
-0.6594
eV/atom
Corrected total energy
-33.9432
eV
Raw total energy
-33.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0976
eV
DOS at Fermi level
1.1398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_203_spg6

Decomposition

P2Rh HfB2 HfPRh HfCl4 PRh2

Computed at

2021-09-28 05:07:30

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: agm002124352).

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 agm002124352
data_agm002124352
_cell_length_a     3.23866
_cell_length_b     3.73055
_cell_length_c     8.20340
_cell_angle_alpha  90.00000
_cell_angle_beta   96.95188
_cell_angle_gamma  90.00000
_cell_volume       98.38464
_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
  Rh1 Rh 0.89781 0.50000 0.64422 1.00000
  B1 B 0.94613 0.50000 0.90029 1.00000
  Hf1 Hf 0.41436 0.00000 0.78943 1.00000
  P1 P 0.48898 0.50000 0.04043 1.00000
  Cl1 Cl 0.12649 0.00000 0.46517 1.00000
Get direct link