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Na2HgGeTe4

Alexandria ALEX

Alex-ID: agm004852182 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Na2HgGeTe4
Alex-ID
agm004852182
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
606.03
ų
Cell a
7.7943
Å
Cell b
8.6820
Å
Cell c
8.9557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HgGeTe4
Na
4.00 · 25.0%
Hg
2.00 · 12.5%
Ge
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.3772
eV/atom
Corrected total energy
-46.4015
eV
Raw total energy
-46.4015
eV

Electronic Structure

Indirect band gap
0.2920
eV
Direct band gap
0.2920
eV
DOS at Fermi level
1.1750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

NaTe3 Na4Ge2Te5 HgTe GeTe

Computed at

2022-07-17 06:34:33.951070

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: agm004852182).

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 agm004852182
data_agm004852182
_cell_length_a     7.79430
_cell_length_b     8.68199
_cell_length_c     8.95566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       606.03002
_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 0.50968 0.31787 0.25935 1.00000
  Na2 Na 0.50968 0.31787 0.74065 1.00000
  Na3 Na 0.00968 0.68213 0.75935 1.00000
  Na4 Na 0.00968 0.68213 0.24065 1.00000
  Hg1 Hg 0.98185 0.14459 0.50000 1.00000
  Hg2 Hg 0.48185 0.85541 0.00000 1.00000
  Ge1 Ge 0.49692 0.83529 0.50000 1.00000
  Ge2 Ge 0.99692 0.16471 0.00000 1.00000
  Te1 Te 0.33253 0.15331 0.00000 1.00000
  Te2 Te 0.83253 0.84669 0.50000 1.00000
  Te3 Te 0.35725 0.10654 0.50000 1.00000
  Te4 Te 0.85725 0.89346 0.00000 1.00000
  Te5 Te 0.40602 0.67088 0.73547 1.00000
  Te6 Te 0.90602 0.32912 0.23547 1.00000
  Te7 Te 0.90602 0.32912 0.76453 1.00000
  Te8 Te 0.40602 0.67088 0.26453 1.00000
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