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Na14TlHg

Alexandria ALEX

Alex-ID: agm005775035 · Space group: P4/mmm (#123)

Basic Information

Formula
Na14TlHg
Alex-ID
agm005775035
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
534.14
ų
Cell a
7.1867
Å
Cell b
7.1867
Å
Cell c
10.3420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na14TlHg
Na
14.00 · 87.5%
Tl
1.00 · 6.3%
Hg
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.0480
eV/atom
Corrected total energy
-21.9613
eV
Raw total energy
-21.9613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Na5Tl2 Na8Hg3 Na

Computed at

2023-07-18 23:39:40.010196

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: agm005775035).

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 agm005775035
data_agm005775035
_cell_length_a     7.18666
_cell_length_b     7.18666
_cell_length_c     10.34200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01106
_cell_volume       534.14442
_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 0.87500 0.87500 0.00000 1.00000
  Na2 Na 0.37500 0.37500 0.00000 1.00000
  Na3 Na 0.87500 0.37501 0.50000 1.00000
  Na4 Na 0.87500 0.37500 0.00000 1.00000
  Na5 Na 0.37501 0.87500 0.50000 1.00000
  Na6 Na 0.37500 0.87500 0.00000 1.00000
  Na7 Na 0.62346 0.12654 0.27372 1.00000
  Na8 Na 0.62346 0.12654 0.72628 1.00000
  Na9 Na 0.12654 0.62346 0.27372 1.00000
  Na10 Na 0.12654 0.62346 0.72628 1.00000
  Na11 Na 0.62338 0.62338 0.27374 1.00000
  Na12 Na 0.62338 0.62338 0.72626 1.00000
  Na13 Na 0.12662 0.12662 0.27375 1.00000
  Na14 Na 0.12662 0.12662 0.72625 1.00000
  Tl1 Tl 0.87499 0.87499 0.50000 1.00000
  Hg1 Hg 0.37499 0.37499 0.50000 1.00000
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