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YH2Se

Alexandria ALEX

Alex-ID: agm002071910 · Space group: P1 (#1)

Basic Information

Formula
YH2Se
Alex-ID
agm002071910
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.83
ų
Cell a
3.9030
Å
Cell b
5.4663
Å
Cell c
7.1390
Å
α angle
67.97
°
β angle
89.88
°
γ angle
69.56
°

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
0.1473
eV/atom
Formation energy
-0.9691
eV/atom
Corrected total energy
-40.6189
eV
Raw total energy
-40.6189
eV

Electronic Structure

Indirect band gap
1.7412
eV
Direct band gap
1.9309
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5144_spg1

Decomposition

YHSe H2

Computed at

2021-11-09 01:19:38.351084

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: agm002071910).

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 agm002071910
data_agm002071910
_cell_length_a     3.90303
_cell_length_b     5.46625
_cell_length_c     7.13898
_cell_angle_alpha  67.96595
_cell_angle_beta   89.87734
_cell_angle_gamma  69.55946
_cell_volume       130.83110
_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 0.69206 0.45602 0.64054 1.00000
  Y2 Y 0.52805 0.78926 0.00438 1.00000
  H1 H 0.50497 0.85843 0.68743 1.00000
  H2 H 0.92140 0.00340 0.85835 1.00000
  H3 H 0.79431 0.11263 0.48719 1.00000
  H4 H 0.91738 0.19411 0.43603 1.00000
  Se1 Se 0.23095 0.37933 0.95055 1.00000
  Se2 Se 0.08050 0.67950 0.33245 1.00000
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