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YNb(Zn2H3)2

Alexandria ALEX

Alex-ID: agm007019494 · Space group: P6/mmm (#191)

Basic Information

Formula
YNb(Zn2H3)2
Alex-ID
agm007019494
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
128.03
ų
Cell a
4.1956
Å
Cell b
4.1956
Å
Cell c
8.3983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNb(Zn2H3)2
Y
1.00 · 8.3%
Nb
1.00 · 8.3%
Zn
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4339
eV/atom
Formation energy
0.1089
eV/atom
Corrected total energy
-39.7768
eV
Raw total energy
-39.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.8801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_73_spg191

Decomposition

NbH2 YH3 Zn ZnH2

Computed at

2024-10-22 09:03:34.940775

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: agm007019494).

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 agm007019494
data_agm007019494
_cell_length_a     4.19559
_cell_length_b     4.19559
_cell_length_c     8.39834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.02974
_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
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.22308 1.00000
  Zn2 Zn 0.33333 0.66667 0.22308 1.00000
  Zn3 Zn 0.33333 0.66667 0.77692 1.00000
  Zn4 Zn 0.66667 0.33333 0.77692 1.00000
  H1 H 0.50000 0.50000 0.43358 1.00000
  H2 H 0.50000 0.50000 0.56642 1.00000
  H3 H 0.50000 0.00000 0.43358 1.00000
  H4 H 0.00000 0.50000 0.43358 1.00000
  H5 H 0.50000 0.00000 0.56642 1.00000
  H6 H 0.00000 0.50000 0.56642 1.00000
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