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BaNi3(H3Rh)4

Alexandria ALEX

Alex-ID: agm006722982 · Space group: R3 (#146)

Basic Information

Formula
BaNi3(H3Rh)4
Alex-ID
agm006722982
Elements
4
Sites
20
Space group
R3 (#146)
Crystal system
trigonal
Volume
181.57
ų
Cell a
6.0735
Å
Cell b
6.0735
Å
Cell c
6.0735
Å
α angle
107.94
°
β angle
107.94
°
γ angle
107.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi3(H3Rh)4
Ba
1.00 · 5.0%
Ni
3.00 · 15.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-90.4118
eV
Raw total energy
-90.4118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_221_spg146

Decomposition

NiH Ba(H3Rh)2 Rh H8Rh3

Computed at

2024-02-23 13:20:13

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: agm006722982).

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 agm006722982
data_agm006722982
_cell_length_a     6.07352
_cell_length_b     6.07352
_cell_length_c     6.07352
_cell_angle_alpha  107.94241
_cell_angle_beta   107.94241
_cell_angle_gamma  107.94241
_cell_volume       181.57098
_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 0.79250 0.79250 0.79250 1.00000
  Ni1 Ni 0.55826 0.39664 0.02194 1.00000
  Ni2 Ni 0.39664 0.02194 0.55826 1.00000
  Ni3 Ni 0.02194 0.55826 0.39664 1.00000
  H1 H 0.44545 0.33139 0.70236 1.00000
  H2 H 0.91786 0.54265 0.09678 1.00000
  H3 H 0.09678 0.91786 0.54265 1.00000
  H4 H 0.54265 0.09678 0.91786 1.00000
  H5 H 0.28106 0.96742 0.20177 1.00000
  H6 H 0.20177 0.28106 0.96742 1.00000
  H7 H 0.96742 0.20177 0.28106 1.00000
  H8 H 0.56799 0.76619 0.13532 1.00000
  H9 H 0.13532 0.56799 0.76619 1.00000
  H10 H 0.76619 0.13532 0.56799 1.00000
  H11 H 0.70236 0.44545 0.33139 1.00000
  H12 H 0.33139 0.70236 0.44545 1.00000
  Rh1 Rh 0.10499 0.24696 0.63723 1.00000
  Rh2 Rh 0.24696 0.63723 0.10499 1.00000
  Rh3 Rh 0.63723 0.10499 0.24696 1.00000
  Rh4 Rh 0.28520 0.28520 0.28520 1.00000
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