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Y8Ni2Hg

Alexandria ALEX

Alex-ID: agm006015294 · Space group: C2/m (#12)

Basic Information

Formula
Y8Ni2Hg
Alex-ID
agm006015294
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.26
ų
Cell a
5.4195
Å
Cell b
7.9156
Å
Cell c
7.9156
Å
α angle
114.69
°
β angle
97.54
°
γ angle
97.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ni2Hg
Y
8.00 · 72.7%
Ni
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.1439
eV/atom
Corrected total energy
-65.2157
eV
Raw total energy
-65.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
15.0895
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Y3Ni2 Y3Ni Y10NiHg3

Computed at

2023-09-27 20:59:04

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: agm006015294).

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 agm006015294
data_agm006015294
_cell_length_a     5.41948
_cell_length_b     7.91557
_cell_length_c     7.91557
_cell_angle_alpha  114.68927
_cell_angle_beta   97.54166
_cell_angle_gamma  97.54165
_cell_volume       299.25800
_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 0.58213 0.33701 0.07873 1.00000
  Y2 Y 0.58213 0.07873 0.33701 1.00000
  Y3 Y 0.19281 0.38785 0.38785 1.00000
  Y4 Y 0.99993 0.24647 0.75977 1.00000
  Y5 Y 0.99993 0.75977 0.24647 1.00000
  Y6 Y 0.80712 0.61839 0.61839 1.00000
  Y7 Y 0.41775 0.92741 0.66912 1.00000
  Y8 Y 0.41775 0.66912 0.92741 1.00000
  Ni1 Ni 0.49985 0.69904 0.30707 1.00000
  Ni2 Ni 0.49985 0.30707 0.69904 1.00000
  Hg1 Hg 0.00041 0.00307 0.00307 1.00000
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