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Pa(BRh2)2

Alexandria ALEX

Alex-ID: agm003461664 · Space group: Cmmm (#65)

Basic Information

Formula
Pa(BRh2)2
Alex-ID
agm003461664
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
94.76
ų
Cell a
3.8618
Å
Cell b
3.8428
Å
Cell c
6.6679
Å
α angle
106.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(BRh2)2
Pa
1.00 · 14.3%
B
2.00 · 28.6%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.6069
eV/atom
Corrected total energy
-56.5079
eV
Raw total energy
-56.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

PaB4 BRh Pa2BRh6

Computed at

2022-02-16 02:28:44.343285

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: agm003461664).

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 agm003461664
data_agm003461664
_cell_length_a     3.86183
_cell_length_b     3.84279
_cell_length_c     6.66793
_cell_angle_alpha  106.74749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.75611
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.57407 0.14814 1.00000
  B2 B 0.50000 0.42593 0.85186 1.00000
  Rh1 Rh 0.50000 0.83216 0.66431 1.00000
  Rh2 Rh 0.00000 0.66453 0.32906 1.00000
  Rh3 Rh 0.50000 0.16784 0.33569 1.00000
  Rh4 Rh 0.00000 0.33547 0.67094 1.00000
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