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YH2Se

Alexandria ALEX

Alex-ID: agm002071904 · Space group: P-1 (#2)

Basic Information

Formula
YH2Se
Alex-ID
agm002071904
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.64
ų
Cell a
3.7914
Å
Cell b
5.5111
Å
Cell c
6.4366
Å
α angle
107.48
°
β angle
90.49
°
γ angle
109.97
°

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
0.1531
eV/atom
Formation energy
-0.9633
eV/atom
Corrected total energy
-40.5727
eV
Raw total energy
-40.5727
eV

Electronic Structure

Indirect band gap
1.2124
eV
Direct band gap
1.4008
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5141_spg2

Decomposition

YHSe H2

Computed at

2023-03-28 16:28:12.168010

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: agm002071904).

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 agm002071904
data_agm002071904
_cell_length_a     3.79137
_cell_length_b     5.51113
_cell_length_c     6.43661
_cell_angle_alpha  107.47564
_cell_angle_beta   90.49484
_cell_angle_gamma  109.97430
_cell_volume       119.63545
_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 0.85470 0.21006 0.75959 1.00000
  Y2 Y 0.14530 0.78994 0.24041 1.00000
  H1 H 0.72579 0.95085 0.40485 1.00000
  H2 H 0.27421 0.04915 0.59515 1.00000
  H3 H 0.09207 0.54263 0.54079 1.00000
  H4 H 0.90793 0.45737 0.45921 1.00000
  Se1 Se 0.40476 0.30018 0.14120 1.00000
  Se2 Se 0.59524 0.69982 0.85880 1.00000
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