Navigation

HEAS Data Platform · Materials Science Database

YH2Se

Alexandria ALEX

Alex-ID: agm002071912 · Space group: P1 (#1)

Basic Information

Formula
YH2Se
Alex-ID
agm002071912
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.48
ų
Cell a
3.8409
Å
Cell b
4.3183
Å
Cell c
7.6696
Å
α angle
89.70
°
β angle
76.10
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH2Se
Y
2.00 · 25.0%
H
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.9283
eV/atom
Corrected total energy
-40.2923
eV
Raw total energy
-40.2923
eV

Electronic Structure

Indirect band gap
1.3924
eV
Direct band gap
2.0133
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5145_spg1

Decomposition

YHSe H2

Computed at

2021-11-09 01:19:30.928379

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: agm002071912).

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 agm002071912
data_agm002071912
_cell_length_a     3.84090
_cell_length_b     4.31826
_cell_length_c     7.66963
_cell_angle_alpha  89.70362
_cell_angle_beta   76.09685
_cell_angle_gamma  89.77904
_cell_volume       123.47963
_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 0.87819 0.38571 0.37158 1.00000
  Y2 Y 0.51830 0.88761 0.07615 1.00000
  H1 H 0.39933 0.62917 0.32126 1.00000
  H2 H 0.35285 0.94457 0.62927 1.00000
  H3 H 0.40091 0.14463 0.31977 1.00000
  H4 H 0.93553 0.88665 0.24475 1.00000
  Se1 Se 0.06134 0.38849 0.98597 1.00000
  Se2 Se 0.72006 0.88112 0.65433 1.00000
Get direct link