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BaH7(RhAu)2

Alexandria ALEX

Alex-ID: agm006485992 · Space group: Imm2 (#44)

Basic Information

Formula
BaH7(RhAu)2
Alex-ID
agm006485992
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
139.18
ų
Cell a
8.1235
Å
Cell b
8.1235
Å
Cell c
8.1235
Å
α angle
155.18
°
β angle
141.66
°
γ angle
46.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH7(RhAu)2
Ba
1.00 · 8.3%
H
7.00 · 58.3%
Rh
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.1962
eV/atom
Corrected total energy
-48.2124
eV
Raw total energy
-48.2124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_237_spg44

Decomposition

Ba(H3Rh)2 H6Au Au

Computed at

2024-02-29 08:30:32.029059

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: agm006485992).

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 agm006485992
data_agm006485992
_cell_length_a     8.12355
_cell_length_b     8.12355
_cell_length_c     8.12355
_cell_angle_alpha  155.18417
_cell_angle_beta   141.65584
_cell_angle_gamma  46.21453
_cell_volume       139.17616
_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 0.59154 0.50000 0.09154 1.00000
  H1 H 0.55166 0.12736 0.42430 1.00000
  H2 H 0.69567 0.89785 0.79782 1.00000
  H3 H 0.99529 0.40561 0.58968 1.00000
  H4 H 0.29694 0.87264 0.42430 1.00000
  H5 H 0.89997 0.10215 0.79782 1.00000
  H6 H 0.18407 0.59439 0.58968 1.00000
  H7 H 0.14140 0.00000 0.14140 1.00000
  Rh1 Rh 0.21363 0.11437 0.09926 1.00000
  Rh2 Rh 0.98489 0.88563 0.09926 1.00000
  Au1 Au 0.71934 0.24702 0.47231 1.00000
  Au2 Au 0.22529 0.75298 0.47231 1.00000
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