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YH3

Alexandria ALEX

Alex-ID: agm071241010 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
YH3
Alex-ID
agm071241010
Elements
2
Sites
32
Space group
Cm (#8)
Crystal system
monoclinic
Volume
301.62
ų
Cell a
7.2894
Å
Cell b
7.2894
Å
Cell c
9.0998
Å
α angle
53.08
°
β angle
53.08
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH3
Y
8.00 · 25.0%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.6757
eV/atom
Corrected total energy
-151.0809
eV
Raw total energy
-151.0809
eV

Electronic Structure

Indirect band gap
0.5504
eV
Direct band gap
1.3812
eV
DOS at Fermi level
-0.1412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5431_spg8

Decomposition

YH3

Computed at

2024-11-01 20:59:56.806019

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: agm071241010).

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 agm071241010
data_agm071241010
_cell_length_a     7.28935
_cell_length_b     7.28935
_cell_length_c     9.09983
_cell_angle_alpha  53.07616
_cell_angle_beta   53.07616
_cell_angle_gamma  60.00751
_cell_volume       301.61790
_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 0.54352 0.54352 0.61971 1.00000
  Y2 Y 0.54240 0.07601 0.62313 1.00000
  Y3 Y 0.04838 0.04838 0.63139 1.00000
  Y4 Y 0.07601 0.54240 0.62313 1.00000
  Y5 Y 0.46074 0.46074 0.14270 1.00000
  Y6 Y 0.97090 0.46950 0.12252 1.00000
  Y7 Y 0.96639 0.96639 0.12933 1.00000
  Y8 Y 0.46950 0.97090 0.12252 1.00000
  H1 H 0.78692 0.78692 0.49070 1.00000
  H2 H 0.71934 0.22492 0.28328 1.00000
  H3 H 0.30248 0.30248 0.79497 1.00000
  H4 H 0.86278 0.38631 0.96041 1.00000
  H5 H 0.11223 0.11223 0.17149 1.00000
  H6 H 0.13414 0.65413 0.78223 1.00000
  H7 H 0.13448 0.13448 0.78347 1.00000
  H8 H 0.38631 0.86278 0.96041 1.00000
  H9 H 0.72294 0.72294 0.28197 1.00000
  H10 H 0.38239 0.86534 0.65449 1.00000
  H11 H 0.86236 0.86236 0.65879 1.00000
  H12 H 0.22492 0.71934 0.28328 1.00000
  H13 H 0.40234 0.40234 0.95573 1.00000
  H14 H 0.86534 0.38239 0.65449 1.00000
  H15 H 0.46243 0.46243 0.46866 1.00000
  H16 H 0.65413 0.13414 0.78223 1.00000
  H17 H 0.81688 0.28814 0.46521 1.00000
  H18 H 0.65417 0.65417 0.08867 1.00000
  H19 H 0.88245 0.88245 0.97287 1.00000
  H20 H 0.62453 0.12335 0.14716 1.00000
  H21 H 0.28749 0.28749 0.46818 1.00000
  H22 H 0.12335 0.62453 0.14716 1.00000
  H23 H 0.22682 0.22682 0.27741 1.00000
  H24 H 0.28814 0.81688 0.46521 1.00000
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