Navigation

HEAS Data Platform · Materials Science Database

Na2SnHgTe4

Alexandria ALEX

Alex-ID: agm004786291 · Space group: C2/c (#15)

Basic Information

Formula
Na2SnHgTe4
Alex-ID
agm004786291
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
504.03
ų
Cell a
8.8669
Å
Cell b
8.8669
Å
Cell c
9.1847
Å
α angle
119.68
°
β angle
119.68
°
γ angle
92.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SnHgTe4
Na
4.00 · 25.0%
Sn
2.00 · 12.5%
Hg
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.3592
eV/atom
Corrected total energy
-44.8836
eV
Raw total energy
-44.8836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
9.4640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

NaSn4Te5 Na4SnTe4 NaTe3 HgTe

Computed at

2023-01-26 13:53:47.003515

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: agm004786291).

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 agm004786291
data_agm004786291
_cell_length_a     8.86691
_cell_length_b     8.86691
_cell_length_c     9.18473
_cell_angle_alpha  119.67577
_cell_angle_beta   119.67581
_cell_angle_gamma  92.42970
_cell_volume       504.03356
_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 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.99999 0.00000 1.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00001 1.00000
  Hg2 Hg 1.00000 0.50000 0.49999 1.00000
  Te1 Te 0.22387 0.74663 0.01345 1.00000
  Te2 Te 0.75337 0.27613 0.48655 1.00000
  Te3 Te 0.24663 0.72386 0.51345 1.00000
  Te4 Te 0.77614 0.25337 0.98656 1.00000
  Te5 Te 0.73526 0.74930 0.97352 1.00000
  Te6 Te 0.75070 0.76474 0.52649 1.00000
  Te7 Te 0.24930 0.23526 0.47351 1.00000
  Te8 Te 0.26474 0.25070 0.02649 1.00000
Get direct link