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Ni3(HgSe2)2

Alexandria ALEX

Alex-ID: agm005650198 · Space group: Ibam (#72)

Basic Information

Formula
Ni3(HgSe2)2
Alex-ID
agm005650198
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
411.36
ų
Cell a
9.3634
Å
Cell b
9.3634
Å
Cell c
9.3634
Å
α angle
146.80
°
β angle
110.74
°
γ angle
78.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(HgSe2)2
Ni
6.00 · 33.3%
Hg
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.0911
eV/atom
Corrected total energy
-65.7110
eV
Raw total energy
-65.7110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
14.9755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_0_spg72

Decomposition

Ni3Se4 Hg

Computed at

2023-07-03 14:09:24.283715

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: agm005650198).

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 agm005650198
data_agm005650198
_cell_length_a     9.36345
_cell_length_b     9.36345
_cell_length_c     9.36345
_cell_angle_alpha  146.80065
_cell_angle_beta   110.74391
_cell_angle_gamma  78.99106
_cell_volume       411.36056
_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
  Ni1 Ni 0.49775 0.75000 0.74775 1.00000
  Ni2 Ni 0.00225 0.75000 0.25225 1.00000
  Ni3 Ni 0.99775 0.25000 0.74775 1.00000
  Ni4 Ni 0.75000 0.25000 0.50000 1.00000
  Ni5 Ni 0.50225 0.25000 0.25225 1.00000
  Ni6 Ni 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.62707 0.76366 0.39073 1.00000
  Hg2 Hg 0.12707 0.73634 0.86341 1.00000
  Hg3 Hg 0.87293 0.26366 0.13659 1.00000
  Hg4 Hg 0.37293 0.23634 0.60927 1.00000
  Se1 Se 0.96692 0.08970 0.37179 1.00000
  Se2 Se 0.21790 0.58970 0.12278 1.00000
  Se3 Se 0.53308 0.90487 0.12278 1.00000
  Se4 Se 0.03308 0.91030 0.62821 1.00000
  Se5 Se 0.78210 0.41030 0.87722 1.00000
  Se6 Se 0.46692 0.09513 0.87722 1.00000
  Se7 Se 0.28210 0.40487 0.37179 1.00000
  Se8 Se 0.71790 0.59513 0.62821 1.00000
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