Na5(TlHg2)2

Alexandria ALEX

Alex-ID: agm005654910 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Na5(TlHg2)2

Alex-ID

agm005654910

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

597.78

Å³

Cell a

3.5333

Cell b

8.4033

Cell c

20.1328

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(TlHg2)2

10.00 · 45.5%

4.00 · 18.2%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.0439

eV/atom

Formation energy

-0.1465

eV/atom

Corrected total energy

-28.7657

Raw total energy

-28.7657

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.3380

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

NaTl2 NaHg

Computed at

2023-06-22 07:02:00.135466

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: agm005654910).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005654910
data_agm005654910
_cell_length_a     3.53333
_cell_length_b     8.40333
_cell_length_c     20.13278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       597.77695
_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 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 1.00000 0.30608 0.18362 1.00000
  Na4 Na 0.00000 0.69392 0.81638 1.00000
  Na5 Na 0.00000 0.80608 0.31638 1.00000
  Na6 Na 1.00000 0.19392 0.68362 1.00000
  Na7 Na 0.00000 0.37597 0.43088 1.00000
  Na8 Na 1.00000 0.62403 0.56912 1.00000
  Na9 Na 1.00000 0.87597 0.06912 1.00000
  Na10 Na 0.00000 0.12403 0.93088 1.00000
  Tl1 Tl 0.50000 0.47796 0.29959 1.00000
  Tl2 Tl 0.50000 0.52204 0.70041 1.00000
  Tl3 Tl 0.50000 0.97796 0.20041 1.00000
  Tl4 Tl 0.50000 0.02204 0.79959 1.00000
  Hg1 Hg 0.50000 0.29708 0.55943 1.00000
  Hg2 Hg 0.50000 0.70292 0.44057 1.00000
  Hg3 Hg 0.50000 0.79708 0.94057 1.00000
  Hg4 Hg 0.50000 0.20292 0.05943 1.00000
  Hg5 Hg 0.50000 0.38600 0.85107 1.00000
  Hg6 Hg 0.50000 0.61400 0.14893 1.00000
  Hg7 Hg 0.50000 0.88600 0.64893 1.00000
  Hg8 Hg 0.50000 0.11400 0.35107 1.00000

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