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NiHgTe2

Alexandria ALEX

Alex-ID: agm002869342 · Space group: I-42d (#122)

Basic Information

Formula
NiHgTe2
Alex-ID
agm002869342
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
235.22
ų
Cell a
6.2954
Å
Cell b
6.2954
Å
Cell c
7.4190
Å
α angle
64.90
°
β angle
64.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHgTe2
Ni
2.00 · 25.0%
Te
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-25.4701
eV
Raw total energy
-25.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
3.1576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ni3Te4 HgTe Hg

Computed at

2015-03-28 20:43:09

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: agm002869342).

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 agm002869342
data_agm002869342
_cell_length_a     6.29536
_cell_length_b     6.29536
_cell_length_c     7.41895
_cell_angle_alpha  64.89518
_cell_angle_beta   64.89518
_cell_angle_gamma  90.00000
_cell_volume       235.21636
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.56382 0.12500 0.25000 1.00000
  Te2 Te 0.18618 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.43618 0.75000 1.00000
  Te4 Te 0.87500 0.81382 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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