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Y6NiHg

Alexandria ALEX

Alex-ID: agm003764580 · Space group: R-3 (#148)

Basic Information

Formula
Y6NiHg
Alex-ID
agm003764580
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
253.06
ų
Cell a
6.8883
Å
Cell b
6.8969
Å
Cell c
7.3181
Å
α angle
61.98
°
β angle
62.03
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6NiHg
Y
6.00 · 75.0%
Ni
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-45.1370
eV
Raw total energy
-45.1370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.2649
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

Y3Ni Y10NiHg3 Y

Computed at

2022-04-20 05:11:41.159116

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: agm003764580).

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 agm003764580
data_agm003764580
_cell_length_a     6.88829
_cell_length_b     6.89688
_cell_length_c     7.31813
_cell_angle_alpha  61.97734
_cell_angle_beta   62.02525
_cell_angle_gamma  60.02072
_cell_volume       253.05576
_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 0.04474 0.41707 0.75823 1.00000
  Y2 Y 0.77967 0.04393 0.75808 1.00000
  Y3 Y 0.58298 0.21972 0.24190 1.00000
  Y4 Y 0.22033 0.95607 0.24192 1.00000
  Y5 Y 0.95526 0.58293 0.24177 1.00000
  Y6 Y 0.41702 0.78028 0.75810 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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