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YH6Se

Alexandria ALEX

Alex-ID: agm007359784 · Space group: P-1 (#2)

Basic Information

Formula
YH6Se
Alex-ID
agm007359784
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.27
ų
Cell a
3.6938
Å
Cell b
4.6350
Å
Cell c
7.0087
Å
α angle
76.44
°
β angle
108.50
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH6Se
Y
1.00 · 12.5%
H
6.00 · 75.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2854
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-31.5746
eV
Raw total energy
-31.5746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_425_spg2

Decomposition

YHSe H2

Computed at

2025-06-27 11:26:40

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: agm007359784).

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 agm007359784
data_agm007359784
_cell_length_a     3.69382
_cell_length_b     4.63505
_cell_length_c     7.00873
_cell_angle_alpha  76.43784
_cell_angle_beta   108.49870
_cell_angle_gamma  90.03427
_cell_volume       110.26851
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32927 0.78586 0.37225 1.00000
  H2 H 0.60657 0.99221 0.17678 1.00000
  H3 H 0.39343 0.00779 0.82322 1.00000
  H4 H 0.67073 0.21414 0.62775 1.00000
  H5 H 0.87849 0.21413 0.62669 1.00000
  H6 H 0.12151 0.78587 0.37331 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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