Navigation

HEAS Data Platform · Materials Science Database

Na4Tl2HgBi2

Alexandria ALEX

Alex-ID: agm004569486 · Space group: P-1 (#2)

Basic Information

Formula
Na4Tl2HgBi2
Alex-ID
agm004569486
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.12
ų
Cell a
6.0759
Å
Cell b
9.6203
Å
Cell c
6.8086
Å
α angle
123.12
°
β angle
120.18
°
γ angle
77.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl2HgBi2
Na
4.00 · 44.4%
Tl
2.00 · 22.2%
Hg
1.00 · 11.1%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.1843
eV/atom
Corrected total energy
-19.7902
eV
Raw total energy
-19.7902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
2.4153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_370_spg2

Decomposition

Na3Hg2Bi Na2TlBi NaTl2Bi

Computed at

2022-06-19 17:25:01.891421

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: agm004569486).

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 agm004569486
data_agm004569486
_cell_length_a     6.07589
_cell_length_b     9.62027
_cell_length_c     6.80861
_cell_angle_alpha  123.12400
_cell_angle_beta   120.18476
_cell_angle_gamma  77.59280
_cell_volume       287.11944
_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 0.65264 0.87267 0.18455 1.00000
  Na2 Na 0.70351 0.63140 0.55118 1.00000
  Na3 Na 0.34736 0.12733 0.81545 1.00000
  Na4 Na 0.29649 0.36860 0.44882 1.00000
  Tl1 Tl 0.77263 0.41032 0.00296 1.00000
  Tl2 Tl 0.22737 0.58968 0.99704 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.15540 0.74225 0.53263 1.00000
  Bi2 Bi 0.84460 0.25775 0.46737 1.00000
Get direct link