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Ba3B2Rh7

Alexandria ALEX

Alex-ID: agm002255706 · Space group: R-3m (#166)

Basic Information

Formula
Ba3B2Rh7
Alex-ID
agm002255706
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.48
ų
Cell a
5.6918
Å
Cell b
5.6918
Å
Cell c
8.3809
Å
α angle
70.26
°
β angle
70.26
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3B2Rh7
B
2.00 · 16.7%
Rh
7.00 · 58.3%
Ba
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2720
eV/atom
Corrected total energy
-73.8470
eV
Raw total energy
-73.8470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ba2(B2Rh3)3 Rh BaRh

Computed at

2018-10-29 03:29:08

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: agm002255706).

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 agm002255706
data_agm002255706
_cell_length_a     5.69178
_cell_length_b     5.69178
_cell_length_c     8.38089
_cell_angle_alpha  70.25954
_cell_angle_beta   70.25954
_cell_angle_gamma  59.98233
_cell_volume       216.47911
_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 0.83033 0.83033 0.50830 1.00000
  B2 B 0.16967 0.16967 0.49170 1.00000
  Rh1 Rh 0.05725 0.57522 0.31007 1.00000
  Rh2 Rh 0.57522 0.05725 0.31007 1.00000
  Rh3 Rh 0.05665 0.05665 0.31064 1.00000
  Rh4 Rh 0.94335 0.94335 0.68936 1.00000
  Rh5 Rh 0.42478 0.94275 0.68993 1.00000
  Rh6 Rh 0.94275 0.42478 0.68993 1.00000
  Rh7 Rh 1.00000 1.00000 1.00000 1.00000
  Ba1 Ba 0.64432 0.64432 0.06629 1.00000
  Ba2 Ba 0.35568 0.35568 0.93372 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
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