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Ba3(H2Rh)2

Alexandria ALEX

Alex-ID: agm005651590 · Space group: Immm (#71)

Basic Information

Formula
Ba3(H2Rh)2
Alex-ID
agm005651590
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.47
ų
Cell a
4.4244
Å
Cell b
7.5159
Å
Cell c
6.9854
Å
α angle
122.55
°
β angle
108.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(H2Rh)2
Ba
3.00 · 33.3%
H
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.4803
eV/atom
Corrected total energy
-37.7524
eV
Raw total energy
-37.7524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.7721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_978_spg71

Decomposition

Ba2H4Rh BaRh

Computed at

2023-06-27 04:19:40.131384

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: agm005651590).

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 agm005651590
data_agm005651590
_cell_length_a     4.42441
_cell_length_b     7.51593
_cell_length_c     6.98537
_cell_angle_alpha  122.54605
_cell_angle_beta   108.46294
_cell_angle_gamma  89.99999
_cell_volume       181.46558
_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 0.67605 0.17605 0.35210 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.32395 0.82395 0.64790 1.00000
  H1 H 0.15688 0.93755 0.31377 1.00000
  H2 H 0.84312 0.62378 0.68623 1.00000
  H3 H 0.84312 0.06245 0.68623 1.00000
  H4 H 0.15688 0.37622 0.31377 1.00000
  Rh1 Rh 0.00000 0.78109 0.00000 1.00000
  Rh2 Rh 1.00000 0.21891 1.00000 1.00000
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