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Ba2BHRh6

Alexandria ALEX

Alex-ID: agm007293292 · Space group: C2/m (#12)

Basic Information

Formula
Ba2BHRh6
Alex-ID
agm007293292
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.34
ų
Cell a
5.7212
Å
Cell b
5.7212
Å
Cell c
7.5177
Å
α angle
62.51
°
β angle
62.51
°
γ angle
75.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BHRh6
Ba
2.00 · 20.0%
B
1.00 · 10.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2390
eV/atom
Formation energy
-0.0299
eV/atom
Corrected total energy
-58.1700
eV
Raw total energy
-58.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0508
eV
DOS at Fermi level
12.1395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

Ba2H4Rh Ba2(B2Rh3)3 BaRh Rh

Computed at

2024-03-16 07:35:27.374609

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: agm007293292).

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 agm007293292
data_agm007293292
_cell_length_a     5.72118
_cell_length_b     5.72118
_cell_length_c     7.51765
_cell_angle_alpha  62.51367
_cell_angle_beta   62.51367
_cell_angle_gamma  75.09056
_cell_volume       193.34371
_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
  Ba1 Ba 0.75523 0.75523 0.84578 1.00000
  Ba2 Ba 0.24477 0.24477 0.15422 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.20794 0.62572 0.38589 1.00000
  Rh2 Rh 0.62572 0.20794 0.38589 1.00000
  Rh3 Rh 0.19099 0.19099 0.73903 1.00000
  Rh4 Rh 0.80901 0.80901 0.26097 1.00000
  Rh5 Rh 0.37428 0.79206 0.61411 1.00000
  Rh6 Rh 0.79206 0.37428 0.61411 1.00000
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