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Y2SbH2

Alexandria ALEX

Alex-ID: agm003387696 · Space group: Fddd (#70)

Basic Information

Formula
Y2SbH2
Alex-ID
agm003387696
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
174.76
ų
Cell a
5.9151
Å
Cell b
5.9151
Å
Cell c
6.3560
Å
α angle
105.84
°
β angle
105.84
°
γ angle
114.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2SbH2
Y
4.00 · 40.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.8200
eV/atom
Corrected total energy
-55.2555
eV
Raw total energy
-55.2555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

YSb YH2

Computed at

2022-02-10 19:01:19.580192

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: agm003387696).

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 agm003387696
data_agm003387696
_cell_length_a     5.91506
_cell_length_b     5.91506
_cell_length_c     6.35597
_cell_angle_alpha  105.83708
_cell_angle_beta   105.83708
_cell_angle_gamma  114.48358
_cell_volume       174.75962
_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 0.18931 0.31069 0.75000 1.00000
  Y2 Y 0.43953 0.06047 0.25000 1.00000
  Y3 Y 0.56047 0.93953 0.75000 1.00000
  Y4 Y 0.81069 0.68931 0.25000 1.00000
  Sb1 Sb 0.87481 0.62519 0.75000 1.00000
  Sb2 Sb 0.12519 0.37481 0.25000 1.00000
  H1 H 0.25542 0.00541 0.51104 1.00000
  H2 H 0.50541 0.75542 0.01104 1.00000
  H3 H 0.74458 0.99459 0.48896 1.00000
  H4 H 0.49459 0.24458 0.98896 1.00000
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