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BaAl3(H3Rh)4

Alexandria ALEX

Alex-ID: agm006722945 · Space group: P1 (#1)

Basic Information

Formula
BaAl3(H3Rh)4
Alex-ID
agm006722945
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
216.48
ų
Cell a
6.5215
Å
Cell b
4.7305
Å
Cell c
7.8805
Å
α angle
86.81
°
β angle
110.91
°
γ angle
107.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3(H3Rh)4
Ba
1.00 · 5.0%
Al
3.00 · 15.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.3604
eV/atom
Corrected total energy
-88.6506
eV
Raw total energy
-88.6506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_209_spg1

Decomposition

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

Computed at

2024-02-23 08:35:43

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: agm006722945).

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 agm006722945
data_agm006722945
_cell_length_a     6.52146
_cell_length_b     4.73053
_cell_length_c     7.88048
_cell_angle_alpha  86.81390
_cell_angle_beta   110.90891
_cell_angle_gamma  107.30259
_cell_volume       216.47742
_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 0.92617 0.04379 0.80242 1.00000
  Al1 Al 0.30957 0.93085 0.44704 1.00000
  Al2 Al 0.02784 0.30213 0.38005 1.00000
  Al3 Al 0.50438 0.60146 0.10586 1.00000
  H1 H 0.56430 0.22376 0.42406 1.00000
  H2 H 0.61974 0.40646 0.69105 1.00000
  H3 H 0.71816 0.79572 0.46702 1.00000
  H4 H 0.11832 0.61102 0.92294 1.00000
  H5 H 0.88388 0.34927 0.06174 1.00000
  H6 H 0.45571 0.72832 0.62531 1.00000
  H7 H 0.97888 0.84319 0.15798 1.00000
  H8 H 0.36895 0.95783 0.14792 1.00000
  H9 H 0.29688 0.37803 0.23734 1.00000
  H10 H 0.01654 0.59124 0.54328 1.00000
  H11 H 0.48938 0.32481 0.94254 1.00000
  H12 H 0.56612 0.89476 0.94169 1.00000
  Rh1 Rh 0.88427 0.75674 0.35712 1.00000
  Rh2 Rh 0.47628 0.47530 0.48968 1.00000
  Rh3 Rh 0.15144 0.63128 0.14474 1.00000
  Rh4 Rh 0.64319 0.15406 0.11023 1.00000
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