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Si2Mo2HRu4

Alexandria ALEX

Alex-ID: agm006475641 · Space group: I4/mmm (#139)

Basic Information

Formula
Si2Mo2HRu4
Alex-ID
agm006475641
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.96
ų
Cell a
5.3280
Å
Cell b
5.3280
Å
Cell c
5.3280
Å
α angle
111.61
°
β angle
111.61
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Mo2HRu4
Si
2.00 · 22.2%
Mo
2.00 · 22.2%
H
1.00 · 11.1%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2899
eV/atom
Formation energy
-0.0591
eV/atom
Corrected total energy
-73.3835
eV
Raw total energy
-73.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_512_spg139

Decomposition

Si2MoRu3 MoHRu

Computed at

2024-03-02 10:19:48.929795

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: agm006475641).

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 agm006475641
data_agm006475641
_cell_length_a     5.32795
_cell_length_b     5.32795
_cell_length_c     5.32795
_cell_angle_alpha  111.60864
_cell_angle_beta   111.60864
_cell_angle_gamma  105.27608
_cell_volume       115.96487
_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
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.30389 0.30389 0.00000 1.00000
  Mo2 Mo 0.69611 0.69611 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.76800 0.76800 0.53601 1.00000
  Ru2 Ru 0.76800 0.23200 0.00000 1.00000
  Ru3 Ru 0.23200 0.23200 0.46399 1.00000
  Ru4 Ru 0.23200 0.76800 0.00000 1.00000
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