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BRh2

Alexandria ALEX

Alex-ID: agm002138013 · Space group: Fddd (#70)

Basic Information

Formula
BRh2
Alex-ID
agm002138013
Elements
2
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
137.57
ų
Cell a
4.3322
Å
Cell b
4.7667
Å
Cell c
7.7860
Å
α angle
82.74
°
β angle
73.85
°
γ angle
62.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BRh2
B
4.00 · 33.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-86.7993
eV
Raw total energy
-86.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
14.5937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_212_spg70

Decomposition

BRh2

Computed at

2018-06-11 01:40:57

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: agm002138013).

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 agm002138013
data_agm002138013
_cell_length_a     4.33221
_cell_length_b     4.76675
_cell_length_c     7.78600
_cell_angle_alpha  82.73711
_cell_angle_beta   73.84688
_cell_angle_gamma  62.97237
_cell_volume       137.57127
_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 0.00177 0.25000 0.49645 1.00000
  B2 B 0.75177 0.75000 0.99645 1.00000
  B3 B 0.24823 0.25000 0.00355 1.00000
  B4 B 0.99823 0.75000 0.50355 1.00000
  Rh1 Rh 0.46247 0.75000 0.57507 1.00000
  Rh2 Rh 0.53753 0.25000 0.42493 1.00000
  Rh3 Rh 0.03632 0.42736 0.75000 1.00000
  Rh4 Rh 0.71247 0.25000 0.07507 1.00000
  Rh5 Rh 0.96368 0.57264 0.25000 1.00000
  Rh6 Rh 0.71368 0.07264 0.75000 1.00000
  Rh7 Rh 0.28753 0.75000 0.92493 1.00000
  Rh8 Rh 0.28632 0.92736 0.25000 1.00000
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