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Y4SiH2

Alexandria ALEX

Alex-ID: agm096439458 · Space group: P1 (#1)

Basic Information

Formula
Y4SiH2
Alex-ID
agm096439458
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.99
ų
Cell a
3.7125
Å
Cell b
5.0821
Å
Cell c
7.8437
Å
α angle
89.84
°
β angle
89.95
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4SiH2
Y
4.00 · 57.1%
Si
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-40.7824
eV
Raw total energy
-40.7824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
4.9167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_434_spg38

Decomposition

Y5Si3 Y YH2

Computed at

2025-04-10 19:26:27

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: agm096439458).

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 agm096439458
data_agm096439458
_cell_length_a     3.71251
_cell_length_b     5.08211
_cell_length_c     7.84374
_cell_angle_alpha  89.84062
_cell_angle_beta   89.94958
_cell_angle_gamma  90.08323
_cell_volume       147.99016
_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
  Y1 Y 0.82706 0.59434 0.11193 1.00000
  Y2 Y 0.95508 0.10147 0.82719 1.00000
  Y3 Y 0.95683 0.10225 0.39387 1.00000
  Y4 Y 0.45042 0.60193 0.62881 1.00000
  Si1 Si 0.43239 0.09346 0.11096 1.00000
  H1 H 0.92570 0.63910 0.82198 1.00000
  H2 H 0.95251 0.36745 0.60526 1.00000
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