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Zr2Si2H5

Alexandria ALEX

Alex-ID: agm007129060 · Space group: C2/c (#15)

Basic Information

Formula
Zr2Si2H5
Alex-ID
agm007129060
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.82
ų
Cell a
6.4211
Å
Cell b
6.4211
Å
Cell c
6.3199
Å
α angle
88.61
°
β angle
88.61
°
γ angle
47.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Si2H5
Zr
4.00 · 22.2%
Si
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3491
eV/atom
Formation energy
-0.1264
eV/atom
Corrected total energy
-90.5577
eV
Raw total energy
-90.5577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0488
eV
DOS at Fermi level
5.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1094_spg9

Decomposition

SiH20 ZrSi ZrH2

Computed at

2024-10-22 08:21:23.376399

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: agm007129060).

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 agm007129060
data_agm007129060
_cell_length_a     6.42107
_cell_length_b     6.42107
_cell_length_c     6.31989
_cell_angle_alpha  88.60752
_cell_angle_beta   88.60752
_cell_angle_gamma  47.42759
_cell_volume       191.82242
_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
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.57143 0.42857 0.25000 1.00000
  Zr4 Zr 0.42857 0.57143 0.75000 1.00000
  Si1 Si 0.00631 0.18830 0.82591 1.00000
  Si2 Si 0.99369 0.81170 0.17409 1.00000
  Si3 Si 0.18830 0.00631 0.32591 1.00000
  Si4 Si 0.81170 0.99369 0.67409 1.00000
  H1 H 0.74358 0.62654 0.22820 1.00000
  H2 H 0.37346 0.25642 0.27180 1.00000
  H3 H 0.62654 0.74358 0.72820 1.00000
  H4 H 0.25642 0.37346 0.77180 1.00000
  H5 H 0.69441 0.47758 0.51691 1.00000
  H6 H 0.30559 0.52242 0.48309 1.00000
  H7 H 0.47758 0.69441 0.01691 1.00000
  H8 H 0.52242 0.30559 0.98309 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
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