Navigation

HEAS Data Platform · Materials Science Database

NaTlSnHg

Alexandria ALEX

Alex-ID: agm005179260 · Space group: Pmm2 (#25)

Basic Information

Formula
NaTlSnHg
Alex-ID
agm005179260
Elements
4
Sites
4
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
108.19
ų
Cell a
3.6352
Å
Cell b
4.3741
Å
Cell c
8.0848
Å
α angle
122.69
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlSnHg
Na
1.00 · 25.0%
Tl
1.00 · 25.0%
Sn
1.00 · 25.0%
Hg
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-8.3652
eV
Raw total energy
-8.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
1.6745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_163_spg6

Decomposition

Na2SnHg3 Na5(Sn5Hg)2 NaSn Tl

Computed at

2022-07-10 15:02:36.948767

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: agm005179260).

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 agm005179260
data_agm005179260
_cell_length_a     3.63517
_cell_length_b     4.37408
_cell_length_c     8.08483
_cell_angle_alpha  122.68767
_cell_angle_beta   89.98305
_cell_angle_gamma  89.99539
_cell_volume       108.19351
_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 0.13260 0.24132 0.34514 1.00000
  Tl1 Tl 0.63325 0.47101 0.07465 1.00000
  Sn1 Sn 0.13260 0.72632 0.82956 1.00000
  Hg1 Hg 0.63210 0.97504 0.57801 1.00000
Get direct link