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HEAS Data Platform · Materials Science Database

Y6Ni2HO

Alexandria ALEX

Alex-ID: agm007221670 · Space group: P1 (#1)

Basic Information

Formula
Y6Ni2HO
Alex-ID
agm007221670
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.17
ų
Cell a
6.1025
Å
Cell b
6.7161
Å
Cell c
6.9725
Å
α angle
108.14
°
β angle
121.38
°
γ angle
97.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ni2HO
Y
6.00 · 60.0%
Ni
2.00 · 20.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5478
eV/atom
Formation energy
-0.4213
eV/atom
Corrected total energy
-62.7568
eV
Raw total energy
-57.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
8.1191
Total magnetisation
1.2150
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

Y3Ni2 Y3Ni YH2 Y2O3

Computed at

2024-03-16 11:53:54.628423

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: agm007221670).

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 agm007221670
data_agm007221670
_cell_length_a     6.10251
_cell_length_b     6.71607
_cell_length_c     6.97254
_cell_angle_alpha  108.14116
_cell_angle_beta   121.37809
_cell_angle_gamma  97.00579
_cell_volume       217.16949
_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 0.02918 0.69784 0.31794 1.00000
  Y2 Y 0.69189 0.12460 0.86687 1.00000
  Y3 Y 0.54341 0.53846 0.70090 1.00000
  Y4 Y 0.34862 0.38006 0.08223 1.00000
  Y5 Y 0.19970 0.80306 0.92222 1.00000
  Y6 Y 0.85905 0.22547 0.47313 1.00000
  Ni1 Ni 0.21749 0.12148 0.31332 1.00000
  Ni2 Ni 0.66804 0.79911 0.47516 1.00000
  H1 H 0.53016 0.11458 0.08006 1.00000
  O1 O 0.94852 0.45830 0.88908 1.00000
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