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Ba5HRh2

Alexandria ALEX

Alex-ID: agm007274254 · Space group: C2/c (#15)

Basic Information

Formula
Ba5HRh2
Alex-ID
agm007274254
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
537.34
ų
Cell a
9.6992
Å
Cell b
9.6992
Å
Cell c
8.1353
Å
α angle
85.03
°
β angle
85.03
°
γ angle
44.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5HRh2
Ba
10.00 · 62.5%
H
2.00 · 12.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2298
eV/atom
Corrected total energy
-58.7890
eV
Raw total energy
-58.7890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_758_spg15

Decomposition

Ba3Rh Ba2H2Rh BaRh

Computed at

2024-03-06 04:03:26.125180

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: agm007274254).

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 agm007274254
data_agm007274254
_cell_length_a     9.69915
_cell_length_b     9.69915
_cell_length_c     8.13535
_cell_angle_alpha  85.03205
_cell_angle_beta   85.03205
_cell_angle_gamma  44.84665
_cell_volume       537.33966
_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 0.70708 0.48074 0.58471 1.00000
  Ba2 Ba 0.06393 0.93607 0.75000 1.00000
  Ba3 Ba 0.93607 0.06393 0.25000 1.00000
  Ba4 Ba 0.28844 0.14576 0.68369 1.00000
  Ba5 Ba 0.71156 0.85424 0.31631 1.00000
  Ba6 Ba 0.14576 0.28844 0.18369 1.00000
  Ba7 Ba 0.85424 0.71156 0.81631 1.00000
  Ba8 Ba 0.29292 0.51926 0.41529 1.00000
  Ba9 Ba 0.48074 0.70708 0.08471 1.00000
  Ba10 Ba 0.51926 0.29292 0.91529 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33619 0.88217 0.43213 1.00000
  Rh2 Rh 0.88217 0.33619 0.93213 1.00000
  Rh3 Rh 0.66381 0.11783 0.56787 1.00000
  Rh4 Rh 0.11783 0.66381 0.06787 1.00000
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