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SrNi2Hg9

Alexandria ALEX

Alex-ID: agm047465802 · Space group: P6/mmm (#191)

Basic Information

Formula
SrNi2Hg9
Alex-ID
agm047465802
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
284.54
ų
Cell a
9.0164
Å
Cell b
9.0164
Å
Cell c
4.0416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNi2Hg9
Sr
1.00 · 8.3%
Ni
2.00 · 16.7%
Hg
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-16.2221
eV
Raw total energy
-16.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.4671
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

SrHg3 Hg Ni

Computed at

2025-05-20 10:34:53

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: agm047465802).

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 agm047465802
data_agm047465802
_cell_length_a     9.01635
_cell_length_b     9.01635
_cell_length_c     4.04161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       284.54246
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
  Hg1 Hg 0.80150 0.60300 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.80150 0.19850 0.50000 1.00000
  Hg5 Hg 0.19850 0.39700 0.50000 1.00000
  Hg6 Hg 0.60300 0.80150 0.50000 1.00000
  Hg7 Hg 0.19850 0.80150 0.50000 1.00000
  Hg8 Hg 0.50000 0.50000 0.00000 1.00000
  Hg9 Hg 0.39700 0.19850 0.50000 1.00000
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