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Ba2(H2Rh)3

Alexandria ALEX

Alex-ID: agm007263663 · Space group: Immm (#71)

Basic Information

Formula
Ba2(H2Rh)3
Alex-ID
agm007263663
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.56
ų
Cell a
6.8909
Å
Cell b
6.8909
Å
Cell c
6.8909
Å
α angle
140.62
°
β angle
133.18
°
γ angle
62.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(H2Rh)3
Ba
2.00 · 18.2%
H
6.00 · 54.5%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2402
eV/atom
Formation energy
-0.2714
eV/atom
Corrected total energy
-48.3236
eV
Raw total energy
-48.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.3710
Total magnetisation
0.6162
μB

Additional Information

Prototype ID

A2B3C6_210_spg2

Decomposition

Ba2H6Rh Rh

Computed at

2024-05-04 03:46:22.323919

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: agm007263663).

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 agm007263663
data_agm007263663
_cell_length_a     6.89095
_cell_length_b     6.89095
_cell_length_c     6.89095
_cell_angle_alpha  140.62385
_cell_angle_beta   133.17688
_cell_angle_gamma  62.79016
_cell_volume       149.55586
_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 0.81831 0.81831 0.00000 1.00000
  Ba2 Ba 0.18169 0.18169 0.00000 1.00000
  H1 H 0.35389 0.85389 0.50000 1.00000
  H2 H 0.08800 0.35714 0.73086 1.00000
  H3 H 0.62628 0.35714 0.26914 1.00000
  H4 H 0.64611 0.14611 0.50000 1.00000
  H5 H 0.91200 0.64286 0.26914 1.00000
  H6 H 0.37372 0.64286 0.73086 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.24346 0.50000 0.74346 1.00000
  Rh3 Rh 0.75654 0.50000 0.25654 1.00000
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