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BaNaH3Rh

Alexandria ALEX

Alex-ID: agm002153302 · Space group: C2/m (#12)

Basic Information

Formula
BaNaH3Rh
Alex-ID
agm002153302
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.89
ų
Cell a
5.9304
Å
Cell b
6.0603
Å
Cell c
6.1029
Å
α angle
86.22
°
β angle
89.76
°
γ angle
119.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaH3Rh
Na
2.00 · 16.7%
Rh
2.00 · 16.7%
Ba
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.3756
eV/atom
Corrected total energy
-45.1317
eV
Raw total energy
-45.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2451
eV
DOS at Fermi level
1.7273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_9_spg194

Decomposition

Ba2H6Rh Rh Na

Computed at

2018-06-13 06:58:17

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: agm002153302).

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 agm002153302
data_agm002153302
_cell_length_a     5.93044
_cell_length_b     6.06032
_cell_length_c     6.10285
_cell_angle_alpha  86.21818
_cell_angle_beta   89.76181
_cell_angle_gamma  119.19545
_cell_volume       190.89100
_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
  Na1 Na 0.00005 0.00004 0.00003 1.00000
  Na2 Na 0.99998 0.00001 0.50002 1.00000
  Rh1 Rh 0.62297 0.24643 0.80161 1.00000
  Rh2 Rh 0.37703 0.75358 0.19837 1.00000
  Ba1 Ba 0.32288 0.64541 0.73027 1.00000
  Ba2 Ba 0.67711 0.35458 0.26972 1.00000
  H1 H 0.88753 0.21354 0.77410 1.00000
  H2 H 0.77663 0.55334 0.68792 1.00000
  H3 H 0.32482 0.21097 0.76931 1.00000
  H4 H 0.67516 0.78900 0.23060 1.00000
  H5 H 0.22335 0.44666 0.31206 1.00000
  H6 H 0.11248 0.78646 0.22598 1.00000
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