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Ba2H(PdRh2)2

Alexandria ALEX

Alex-ID: agm006496383 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2H(PdRh2)2
Alex-ID
agm006496383
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.17
ų
Cell a
6.1908
Å
Cell b
6.1908
Å
Cell c
6.1908
Å
α angle
120.62
°
β angle
120.62
°
γ angle
88.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2H(PdRh2)2
Ba
2.00 · 22.2%
H
1.00 · 11.1%
Pd
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5343
eV/atom
Formation energy
0.2027
eV/atom
Corrected total energy
-45.0526
eV
Raw total energy
-45.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.2568
Total magnetisation
1.0201
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ba2H4Rh Ba2Pd3 BaPd Rh

Computed at

2024-06-24 12:00:07.256318

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: agm006496383).

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 agm006496383
data_agm006496383
_cell_length_a     6.19085
_cell_length_b     6.19085
_cell_length_c     6.19085
_cell_angle_alpha  120.62196
_cell_angle_beta   120.62196
_cell_angle_gamma  88.92607
_cell_volume       166.16935
_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 0.71046 0.71046 0.00000 1.00000
  Ba2 Ba 0.28954 0.28954 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.78271 0.21729 0.00000 1.00000
  Rh2 Rh 0.78271 0.78271 0.56542 1.00000
  Rh3 Rh 0.21729 0.78271 0.00000 1.00000
  Rh4 Rh 0.21729 0.21729 0.43458 1.00000
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