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Na5TlCdHg2

Alexandria ALEX

Alex-ID: agm005176318 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Na5TlCdHg2
Alex-ID
agm005176318
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
538.43
ų
Cell a
7.8280
Å
Cell b
7.8280
Å
Cell c
10.3848
Å
α angle
112.14
°
β angle
112.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5TlCdHg2
Na
10.00 · 55.6%
Tl
2.00 · 11.1%
Cd
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-22.6259
eV
Raw total energy
-22.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Na2TlCd Na3Hg2

Computed at

2023-01-25 18:31:22.103788

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: agm005176318).

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 agm005176318
data_agm005176318
_cell_length_a     7.82803
_cell_length_b     7.82803
_cell_length_c     10.38476
_cell_angle_alpha  112.14180
_cell_angle_beta   112.14180
_cell_angle_gamma  90.00000
_cell_volume       538.42510
_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 0.92027 0.42027 0.27997 1.00000
  Na2 Na 0.64030 0.14030 0.72003 1.00000
  Na3 Na 0.07973 0.57973 0.72003 1.00000
  Na4 Na 0.14030 0.07973 0.72003 1.00000
  Na5 Na 0.57973 0.64030 0.72003 1.00000
  Na6 Na 0.85970 0.92027 0.27997 1.00000
  Na7 Na 0.42027 0.35970 0.27997 1.00000
  Na8 Na 0.35970 0.85970 0.27997 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  Hg1 Hg 0.12720 0.37280 0.00000 1.00000
  Hg2 Hg 0.62720 0.12720 0.00000 1.00000
  Hg3 Hg 0.37280 0.87280 1.00000 1.00000
  Hg4 Hg 0.87280 0.62720 0.00000 1.00000
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