Navigation

HEAS Data Platform · Materials Science Database

HfBPRhCl

Alexandria ALEX

Alex-ID: agm002124374 · Space group: P1 (#1)

Basic Information

Formula
HfBPRhCl
Alex-ID
agm002124374
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
78.39
ų
Cell a
3.2198
Å
Cell b
4.8322
Å
Cell c
5.4202
Å
α angle
100.55
°
β angle
92.67
°
γ angle
107.94
°

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
0.6735
eV/atom
Formation energy
-0.6061
eV/atom
Corrected total energy
-33.6766
eV
Raw total energy
-33.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3608
eV
DOS at Fermi level
1.4675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_49_spg8

Decomposition

P2Rh HfB2 HfPRh HfCl4 PRh2

Computed at

2021-09-28 05:05:14

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: agm002124374).

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 agm002124374
data_agm002124374
_cell_length_a     3.21978
_cell_length_b     4.83216
_cell_length_c     5.42016
_cell_angle_alpha  100.55349
_cell_angle_beta   92.66939
_cell_angle_gamma  107.93742
_cell_volume       78.39394
_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 0.88537 0.38371 0.43873 1.00000
  B1 B 0.67830 0.09915 0.69186 1.00000
  Hf1 Hf 0.20030 0.09561 0.04896 1.00000
  P1 P 0.08859 0.93513 0.51613 1.00000
  Cl1 Cl 0.47169 0.64685 0.98356 1.00000
Get direct link