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NaSrTlHg2

Alexandria ALEX

Alex-ID: agm005010727 · Space group: P3m1 (#156)

Basic Information

Formula
NaSrTlHg2
Alex-ID
agm005010727
Elements
4
Sites
5
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
160.68
ų
Cell a
5.4877
Å
Cell b
5.4877
Å
Cell c
6.1612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrTlHg2
Na
1.00 · 20.0%
Sr
1.00 · 20.0%
Tl
1.00 · 20.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-7.2714
eV
Raw total energy
-7.2714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1719_spg156

Decomposition

SrTlHg NaHg

Computed at

2022-07-04 16:03:20.159992

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: agm005010727).

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 agm005010727
data_agm005010727
_cell_length_a     5.48769
_cell_length_b     5.48769
_cell_length_c     6.16119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.68438
_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 0.66667 0.33333 0.36567 1.00000
  Sr1 Sr 0.00000 0.00000 0.94072 1.00000
  Tl1 Tl 0.33333 0.66667 0.66646 1.00000
  Hg1 Hg 0.33333 0.66667 0.17766 1.00000
  Hg2 Hg 0.66667 0.33333 0.84949 1.00000
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