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PaBRh4

Alexandria ALEX

Alex-ID: agm002362017 · Space group: P6/mmm (#191)

Basic Information

Formula
PaBRh4
Alex-ID
agm002362017
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.35
ų
Cell a
5.3083
Å
Cell b
5.3083
Å
Cell c
7.5136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBRh4
B
2.00 · 16.7%
Pa
2.00 · 16.7%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-0.5783
eV/atom
Corrected total energy
-98.1038
eV
Raw total energy
-98.1038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_236_spg191

Decomposition

BRh2 Pa2BRh6

Computed at

2019-02-25 22:16:21

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: agm002362017).

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 agm002362017
data_agm002362017
_cell_length_a     5.30825
_cell_length_b     5.30825
_cell_length_c     7.51361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.35040
_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
  B1 B 0.33333 0.66667 0.00000 1.00000
  B2 B 0.66667 0.33333 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.20150 1.00000
  Rh2 Rh 0.00000 0.50000 0.20150 1.00000
  Rh3 Rh 0.66667 0.33333 0.50000 1.00000
  Rh4 Rh 0.33333 0.66667 0.50000 1.00000
  Rh5 Rh 0.50000 0.50000 0.20150 1.00000
  Rh6 Rh 0.00000 0.50000 0.79850 1.00000
  Rh7 Rh 0.50000 0.00000 0.79850 1.00000
  Rh8 Rh 0.50000 0.50000 0.79850 1.00000
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