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Na3(TlCd)4

Alexandria ALEX

Alex-ID: agm005694927 · Space group: Immm (#71)

Basic Information

Formula
Na3(TlCd)4
Alex-ID
agm005694927
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
298.15
ų
Cell a
3.4936
Å
Cell b
5.2598
Å
Cell c
16.5295
Å
α angle
80.85
°
β angle
83.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(TlCd)4
Na
3.00 · 27.3%
Tl
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.0573
eV/atom
Corrected total energy
-17.7470
eV
Raw total energy
-17.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

NaTl2 Tl NaCd2

Computed at

2023-06-29 21:18:23.949133

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: agm005694927).

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 agm005694927
data_agm005694927
_cell_length_a     3.49364
_cell_length_b     5.25981
_cell_length_c     16.52953
_cell_angle_alpha  80.84515
_cell_angle_beta   83.93372
_cell_angle_gamma  90.00000
_cell_volume       298.15273
_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 0.13998 0.63998 0.72005 1.00000
  Na2 Na 0.86002 0.36002 0.27995 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.68380 0.18380 0.63240 1.00000
  Tl2 Tl 0.54777 0.54777 0.90446 1.00000
  Tl3 Tl 0.45223 0.45223 0.09554 1.00000
  Tl4 Tl 0.31620 0.81620 0.36760 1.00000
  Cd1 Cd 0.73224 0.73224 0.53552 1.00000
  Cd2 Cd 0.40863 0.90863 0.18274 1.00000
  Cd3 Cd 0.59137 0.09137 0.81726 1.00000
  Cd4 Cd 0.26776 0.26776 0.46448 1.00000
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