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HfSi(H3Ru)2

Alexandria ALEX

Alex-ID: agm007902292 · Space group: C2/c (#15)

Basic Information

Formula
HfSi(H3Ru)2
Alex-ID
agm007902292
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.46
ų
Cell a
6.2908
Å
Cell b
6.2908
Å
Cell c
5.0388
Å
α angle
77.99
°
β angle
102.01
°
γ angle
68.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSi(H3Ru)2
Hf
2.00 · 10.0%
Si
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-0.2233
eV/atom
Corrected total energy
-111.1998
eV
Raw total energy
-111.1998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
6.0082
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_1148_spg15

Decomposition

SiH20 HfH3Ru HfH4Ru3 SiRu

Computed at

2025-04-28 22:25:31

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: agm007902292).

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 agm007902292
data_agm007902292
_cell_length_a     6.29081
_cell_length_b     6.29081
_cell_length_c     5.03875
_cell_angle_alpha  77.99115
_cell_angle_beta   102.00885
_cell_angle_gamma  68.54788
_cell_volume       172.45954
_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
  Hf1 Hf 0.17997 0.17997 0.75000 1.00000
  Hf2 Hf 0.82003 0.82003 0.25000 1.00000
  Si1 Si 0.69287 0.69287 0.75000 1.00000
  Si2 Si 0.30713 0.30713 0.25000 1.00000
  H1 H 0.53712 0.14215 0.90942 1.00000
  H2 H 0.14215 0.53712 0.59058 1.00000
  H3 H 0.46288 0.85785 0.09058 1.00000
  H4 H 0.85785 0.46288 0.40942 1.00000
  H5 H 0.86038 0.20685 0.85118 1.00000
  H6 H 0.20685 0.86038 0.64882 1.00000
  H7 H 0.13962 0.79315 0.14882 1.00000
  H8 H 0.79315 0.13962 0.35118 1.00000
  H9 H 0.48912 0.39138 0.49844 1.00000
  H10 H 0.39138 0.48912 0.00156 1.00000
  H11 H 0.51088 0.60862 0.50156 1.00000
  H12 H 0.60862 0.51088 0.99844 1.00000
  Ru1 Ru 0.90331 0.33295 0.13602 1.00000
  Ru2 Ru 0.33295 0.90331 0.36398 1.00000
  Ru3 Ru 0.09669 0.66705 0.86398 1.00000
  Ru4 Ru 0.66705 0.09669 0.63602 1.00000
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