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NaTl(InHg3)2

Alexandria ALEX

Alex-ID: agm004972809 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaTl(InHg3)2
Alex-ID
agm004972809
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
553.39
ų
Cell a
8.2121
Å
Cell b
8.8196
Å
Cell c
7.6497
Å
α angle
90.00
°
β angle
87.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl(InHg3)2
Na
2.00 · 10.0%
Tl
2.00 · 10.0%
In
4.00 · 20.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-22.6909
eV
Raw total energy
-22.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.1295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_699_spg14

Decomposition

Tl4Hg3 NaHg3 Hg In

Computed at

2023-01-14 16:40:59.575502

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: agm004972809).

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 agm004972809
data_agm004972809
_cell_length_a     8.21210
_cell_length_b     8.81959
_cell_length_c     7.64973
_cell_angle_alpha  90.00000
_cell_angle_beta   87.19297
_cell_angle_gamma  90.00000
_cell_volume       553.38544
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  In1 In 0.84636 0.84365 0.24381 1.00000
  In2 In 0.65364 0.34365 0.25619 1.00000
  In3 In 0.34636 0.65635 0.74381 1.00000
  In4 In 0.15364 0.15635 0.75619 1.00000
  Hg1 Hg 0.70531 0.36067 0.74548 1.00000
  Hg2 Hg 0.85677 0.13754 0.01721 1.00000
  Hg3 Hg 0.88220 0.14832 0.47572 1.00000
  Hg4 Hg 0.61780 0.64832 0.02428 1.00000
  Hg5 Hg 0.64323 0.63754 0.48279 1.00000
  Hg6 Hg 0.79469 0.86067 0.75452 1.00000
  Hg7 Hg 0.20531 0.13933 0.24548 1.00000
  Hg8 Hg 0.35677 0.36246 0.51721 1.00000
  Hg9 Hg 0.38220 0.35168 0.97572 1.00000
  Hg10 Hg 0.14323 0.86246 0.98279 1.00000
  Hg11 Hg 0.11780 0.85168 0.52428 1.00000
  Hg12 Hg 0.29469 0.63933 0.25452 1.00000
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