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As(H3Ru)2

Alexandria ALEX

Alex-ID: agm097434352 · Space group: Cm (#8)

Basic Information

Formula
As(H3Ru)2
Alex-ID
agm097434352
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.77
ų
Cell a
3.0386
Å
Cell b
3.2349
Å
Cell c
7.6185
Å
α angle
82.65
°
β angle
101.46
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(H3Ru)2
As
1.00 · 11.1%
H
6.00 · 66.7%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
0.0543
eV/atom
Corrected total energy
-42.1507
eV
Raw total energy
-42.1507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3667
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_3898_spg2

Decomposition

AsH9 H8Ru3 As2Ru

Computed at

2025-04-08 12:52:45

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: agm097434352).

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 agm097434352
data_agm097434352
_cell_length_a     3.03864
_cell_length_b     3.23495
_cell_length_c     7.61846
_cell_angle_alpha  82.64948
_cell_angle_beta   101.46439
_cell_angle_gamma  89.97211
_cell_volume       72.76503
_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 0.66212 0.30154 0.62989 1.00000
  H1 H 0.37735 0.34339 0.06108 1.00000
  H2 H 0.50740 0.87552 0.32071 1.00000
  H3 H 0.30535 0.95003 0.91620 1.00000
  H4 H 0.94591 0.90771 0.19709 1.00000
  H5 H 0.79064 0.70277 0.88630 1.00000
  H6 H 0.01678 0.39124 0.33796 1.00000
  Ru1 Ru 0.82994 0.17016 0.96587 1.00000
  Ru2 Ru 0.06451 0.85765 0.43490 1.00000
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