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Y2H4Se

Alexandria ALEX

Alex-ID: agm073330686 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2H4Se
Alex-ID
agm073330686
Elements
3
Sites
21
Space group
R-3m (#166)
Crystal system
trigonal
Volume
263.21
ų
Cell a
3.7607
Å
Cell b
3.7607
Å
Cell c
21.6001
Å
α angle
85.01
°
β angle
94.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2H4Se
Y
6.00 · 28.6%
H
12.00 · 57.1%
Se
3.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0506
eV/atom
Corrected total energy
-110.1897
eV
Raw total energy
-110.1897
eV

Electronic Structure

Indirect band gap
0.7761
eV
Direct band gap
1.2288
eV
DOS at Fermi level
-0.0288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6172_spg166

Decomposition

Y2H4Se

Computed at

2025-03-11 07:02:05

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: agm073330686).

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 agm073330686
data_agm073330686
_cell_length_a     3.76067
_cell_length_b     3.76067
_cell_length_c     21.60007
_cell_angle_alpha  85.01292
_cell_angle_beta   94.98708
_cell_angle_gamma  120.00296
_cell_volume       263.21156
_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 0.33643 0.62005 0.57436 1.00000
  Y2 Y 0.78006 0.17471 0.90781 1.00000
  Y3 Y 0.55816 0.39766 0.24079 1.00000
  Y4 Y 0.17471 0.78006 0.09219 1.00000
  Y5 Y 0.39766 0.55816 0.75921 1.00000
  Y6 Y 0.62005 0.33643 0.42564 1.00000
  H1 H 0.52297 0.43187 0.13691 1.00000
  H2 H 0.95571 0.00103 0.43227 1.00000
  H3 H 0.74586 0.20953 0.80399 1.00000
  H4 H 0.84425 0.11048 0.10079 1.00000
  H5 H 0.30189 0.65501 0.47021 1.00000
  H6 H 0.06653 0.88938 0.76560 1.00000
  H7 H 0.00103 0.95571 0.56773 1.00000
  H8 H 0.20953 0.74586 0.19601 1.00000
  H9 H 0.43187 0.52297 0.86309 1.00000
  H10 H 0.65501 0.30189 0.52979 1.00000
  H11 H 0.88938 0.06653 0.23440 1.00000
  H12 H 0.11048 0.84425 0.89921 1.00000
  Se1 Se 0.70038 0.25577 0.66679 1.00000
  Se2 Se 0.47736 0.47736 0.00000 1.00000
  Se3 Se 0.25577 0.70038 0.33321 1.00000
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