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YH2Se

Alexandria ALEX

Alex-ID: agm002071909 · Space group: Pm (#6)

Basic Information

Formula
YH2Se
Alex-ID
agm002071909
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
120.56
ų
Cell a
3.9533
Å
Cell b
4.0036
Å
Cell c
7.8425
Å
α angle
90.00
°
β angle
103.77
°
γ angle
90.00
°

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
0.1758
eV/atom
Formation energy
-0.9406
eV/atom
Corrected total energy
-40.3909
eV
Raw total energy
-40.3909
eV

Electronic Structure

Indirect band gap
0.8923
eV
Direct band gap
0.8923
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5149_spg6

Decomposition

YHSe H2

Computed at

2023-03-28 16:28:34.734540

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: agm002071909).

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 agm002071909
data_agm002071909
_cell_length_a     3.95333
_cell_length_b     4.00357
_cell_length_c     7.84253
_cell_angle_alpha  90.00000
_cell_angle_beta   103.76977
_cell_angle_gamma  90.00000
_cell_volume       120.55975
_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 0.93169 0.50000 0.13926 1.00000
  Y2 Y 0.64615 0.50000 0.58142 1.00000
  H1 H 0.49904 0.50000 0.28077 1.00000
  H2 H 0.62700 0.00000 0.75539 1.00000
  H3 H 0.82823 0.00000 0.75739 1.00000
  H4 H 0.83546 0.00000 0.05673 1.00000
  Se1 Se 0.08149 0.00000 0.44274 1.00000
  Se2 Se 0.27826 0.50000 0.85590 1.00000
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