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Na3HgTe2

Alexandria ALEX

Alex-ID: agm003422641 · Space group: Ibam (#72)

Basic Information

Formula
Na3HgTe2
Alex-ID
agm003422641
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
421.62
ų
Cell a
7.5270
Å
Cell b
7.6438
Å
Cell c
9.0814
Å
α angle
114.89
°
β angle
114.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3HgTe2
Na
6.00 · 50.0%
Hg
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-0.5972
eV/atom
Corrected total energy
-28.3688
eV
Raw total energy
-28.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
7.5558
Total magnetisation
1.4436
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

HgTe Na2Te Hg

Computed at

2022-02-13 14:57:09.167372

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: agm003422641).

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 agm003422641
data_agm003422641
_cell_length_a     7.52701
_cell_length_b     7.64378
_cell_length_c     9.08145
_cell_angle_alpha  114.88799
_cell_angle_beta   114.48261
_cell_angle_gamma  90.00000
_cell_volume       421.62417
_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
  Na1 Na 0.50000 0.25000 0.00000 1.00000
  Na2 Na 0.50000 0.75000 0.00000 1.00000
  Na3 Na 0.77588 0.02588 0.55175 1.00000
  Na4 Na 0.22412 0.47412 0.44825 1.00000
  Na5 Na 0.22412 0.97412 0.44825 1.00000
  Na6 Na 0.77588 0.52588 0.55175 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.56836 0.36131 0.72262 1.00000
  Te2 Te 0.84574 0.13869 0.27738 1.00000
  Te3 Te 0.15426 0.86131 0.72262 1.00000
  Te4 Te 0.43164 0.63869 0.27738 1.00000
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