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YZn2H7

Alexandria ALEX

Alex-ID: agm006196844 · Space group: Cm (#8)

Basic Information

Formula
YZn2H7
Alex-ID
agm006196844
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.55
ų
Cell a
6.1358
Å
Cell b
6.1302
Å
Cell c
4.9726
Å
α angle
135.05
°
β angle
44.94
°
γ angle
115.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-33.2665
eV
Raw total energy
-33.2665
eV

Electronic Structure

Indirect band gap
1.3610
eV
Direct band gap
1.3610
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_800_spg166

Decomposition

ZnH2 YH3

Computed at

2024-02-01 15:08:54

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: agm006196844).

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 agm006196844
data_agm006196844
_cell_length_a     6.13580
_cell_length_b     6.13018
_cell_length_c     4.97255
_cell_angle_alpha  135.04843
_cell_angle_beta   44.93773
_cell_angle_gamma  115.85905
_cell_volume       92.54667
_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
  H1 H 0.13107 0.80840 0.12971 1.00000
  H2 H 0.91529 0.80034 0.66495 1.00000
  H3 H 0.52609 0.41535 0.67023 1.00000
  H4 H 0.02768 0.29915 0.35748 1.00000
  H5 H 0.36951 0.96150 0.50357 1.00000
  H6 H 0.51586 0.19854 0.13704 1.00000
  H7 H 0.68273 0.64661 0.28082 1.00000
  Zn1 Zn 0.35354 0.97538 0.87092 1.00000
  Zn2 Zn 0.68411 0.64534 0.94344 1.00000
  Y1 Y 0.02651 0.30678 0.91001 1.00000
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