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Na2TlCuCl4

Alexandria ALEX

Alex-ID: agm004778751 · Space group: Cmcm (#63)

Basic Information

Formula
Na2TlCuCl4
Alex-ID
agm004778751
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
400.06
ų
Cell a
4.0309
Å
Cell b
7.1819
Å
Cell c
14.3979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TlCuCl4
Na
4.00 · 25.0%
Tl
2.00 · 12.5%
Cu
2.00 · 12.5%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.5372
eV/atom
Corrected total energy
-52.9544
eV
Raw total energy
-52.9544
eV

Electronic Structure

Indirect band gap
2.2079
eV
Direct band gap
2.2734
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1562
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

Tl(CuCl2)2 TlCl NaCl Cu

Computed at

2022-07-17 06:17:33.291316

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: agm004778751).

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 agm004778751
data_agm004778751
_cell_length_a     4.03086
_cell_length_b     7.18187
_cell_length_c     14.39793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.29766
_cell_volume       400.05883
_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 0.37351 0.74703 0.55146 1.00000
  Na2 Na 0.62649 0.25297 0.05146 1.00000
  Na3 Na 0.62649 0.25297 0.44854 1.00000
  Na4 Na 0.37351 0.74703 0.94854 1.00000
  Tl1 Tl 0.11617 0.23234 0.75000 1.00000
  Tl2 Tl 0.88383 0.76766 0.25000 1.00000
  Cu1 Cu 0.83045 0.66090 0.75000 1.00000
  Cu2 Cu 0.16955 0.33910 0.25000 1.00000
  Cl1 Cl 0.26151 0.52302 0.11480 1.00000
  Cl2 Cl 0.73849 0.47698 0.61480 1.00000
  Cl3 Cl 0.73849 0.47698 0.88520 1.00000
  Cl4 Cl 0.26151 0.52302 0.38520 1.00000
  Cl5 Cl 0.00000 0.00000 0.50000 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  Cl7 Cl 0.42210 0.84420 0.75000 1.00000
  Cl8 Cl 0.57790 0.15580 0.25000 1.00000
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