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AsH6PdRh2

Alexandria ALEX

Alex-ID: agm007704412 · Space group: C2/c (#15)

Basic Information

Formula
AsH6PdRh2
Alex-ID
agm007704412
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.82
ų
Cell a
6.3447
Å
Cell b
6.3447
Å
Cell c
5.0536
Å
α angle
88.19
°
β angle
88.19
°
γ angle
93.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsH6PdRh2
As
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.0315
eV/atom
Corrected total energy
-88.5966
eV
Raw total energy
-88.5966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2552_spg15

Decomposition

H4Pd H2 AsRh2

Computed at

2024-03-05 13:55:06.285109

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: agm007704412).

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 agm007704412
data_agm007704412
_cell_length_a     6.34470
_cell_length_b     6.34470
_cell_length_c     5.05365
_cell_angle_alpha  88.18732
_cell_angle_beta   88.18732
_cell_angle_gamma  93.59295
_cell_volume       202.81931
_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
  As1 As 0.97717 0.02283 0.75000 1.00000
  As2 As 0.02283 0.97717 0.25000 1.00000
  H1 H 0.84174 0.40751 0.44830 1.00000
  H2 H 0.59249 0.15826 0.05170 1.00000
  H3 H 0.15826 0.59249 0.55170 1.00000
  H4 H 0.40751 0.84174 0.94830 1.00000
  H5 H 0.34522 0.32008 0.23851 1.00000
  H6 H 0.67992 0.65478 0.26149 1.00000
  H7 H 0.65478 0.67992 0.76149 1.00000
  H8 H 0.32008 0.34522 0.73851 1.00000
  H9 H 0.09336 0.45794 0.16643 1.00000
  H10 H 0.54206 0.90664 0.33357 1.00000
  H11 H 0.90664 0.54206 0.83357 1.00000
  H12 H 0.45794 0.09336 0.66643 1.00000
  Pd1 Pd 0.71682 0.28318 0.75000 1.00000
  Pd2 Pd 0.28318 0.71682 0.25000 1.00000
  Rh1 Rh 0.32323 0.12814 0.93519 1.00000
  Rh2 Rh 0.87186 0.67677 0.56481 1.00000
  Rh3 Rh 0.67677 0.87186 0.06481 1.00000
  Rh4 Rh 0.12814 0.32323 0.43519 1.00000
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