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NaTl5SnHg2

Alexandria ALEX

Alex-ID: agm005155595 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NaTl5SnHg2
Alex-ID
agm005155595
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
523.76
ų
Cell a
5.2202
Å
Cell b
8.3443
Å
Cell c
12.6593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl5SnHg2
Na
2.00 · 11.1%
Tl
10.00 · 55.6%
Sn
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.0273
eV/atom
Corrected total energy
-36.2417
eV
Raw total energy
-36.2417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
8.9768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_227_spg36

Decomposition

Tl17Sn12 Na2SnHg3 NaHg3 Tl

Computed at

2023-01-16 12:47:11.686938

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: agm005155595).

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 agm005155595
data_agm005155595
_cell_length_a     5.22024
_cell_length_b     8.34428
_cell_length_c     12.65929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.22827
_cell_volume       523.75607
_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 0.57741 0.15481 0.91502 1.00000
  Na2 Na 0.42259 0.84519 0.41502 1.00000
  Tl1 Tl 0.41008 0.82016 0.08356 1.00000
  Tl2 Tl 0.75217 0.50433 0.76815 1.00000
  Tl3 Tl 0.39701 0.79401 0.77636 1.00000
  Tl4 Tl 0.24674 0.49347 0.57521 1.00000
  Tl5 Tl 0.92095 0.84191 0.60637 1.00000
  Tl6 Tl 0.58992 0.17984 0.58356 1.00000
  Tl7 Tl 0.24783 0.49567 0.26815 1.00000
  Tl8 Tl 0.60299 0.20599 0.27636 1.00000
  Tl9 Tl 0.75326 0.50653 0.07521 1.00000
  Tl10 Tl 0.07905 0.15809 0.10637 1.00000
  Sn1 Sn 0.76984 0.53969 0.42606 1.00000
  Sn2 Sn 0.23016 0.46031 0.92606 1.00000
  Hg1 Hg 0.93884 0.87768 0.91949 1.00000
  Hg2 Hg 0.09158 0.18316 0.75375 1.00000
  Hg3 Hg 0.06116 0.12232 0.41949 1.00000
  Hg4 Hg 0.90842 0.81684 0.25375 1.00000
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