Navigation

HEAS Data Platform · Materials Science Database

BaGa(H4Rh)2

Alexandria ALEX

Alex-ID: agm007473028 · Space group: P1 (#1)

Basic Information

Formula
BaGa(H4Rh)2
Alex-ID
agm007473028
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.00
ų
Cell a
4.7443
Å
Cell b
4.6334
Å
Cell c
7.9917
Å
α angle
61.14
°
β angle
63.85
°
γ angle
75.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa(H4Rh)2
Ba
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.3243
eV/atom
Corrected total energy
-49.4639
eV
Raw total energy
-49.4639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1431_spg1

Decomposition

Ba(H3Rh)2 Ba3(H6Rh)2 H2 GaRh

Computed at

2024-03-16 04:08:48.116971

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: agm007473028).

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 agm007473028
data_agm007473028
_cell_length_a     4.74433
_cell_length_b     4.63339
_cell_length_c     7.99168
_cell_angle_alpha  61.14352
_cell_angle_beta   63.85064
_cell_angle_gamma  75.88171
_cell_volume       138.00500
_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 0.58849 0.03891 0.39122 1.00000
  Ga1 Ga 0.81653 0.82694 0.82833 1.00000
  H1 H 0.35359 0.45131 0.57406 1.00000
  H2 H 0.09904 0.35280 0.96250 1.00000
  H3 H 0.09190 0.74349 0.17457 1.00000
  H4 H 0.33289 0.97687 0.84906 1.00000
  H5 H 0.19213 0.12392 0.24170 1.00000
  H6 H 0.90831 0.44515 0.57469 1.00000
  H7 H 0.55351 0.71728 0.16628 1.00000
  H8 H 0.62621 0.32449 0.94637 1.00000
  Rh1 Rh 0.34723 0.01853 0.04575 1.00000
  Rh2 Rh 0.01426 0.34009 0.76313 1.00000
Get direct link