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Na8TlCd3

Alexandria ALEX

Alex-ID: agm005970525 · Space group: I4/mmm (#139)

Basic Information

Formula
Na8TlCd3
Alex-ID
agm005970525
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
421.53
ų
Cell a
9.2955
Å
Cell b
9.3035
Å
Cell c
9.2961
Å
α angle
46.93
°
β angle
111.52
°
γ angle
133.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8TlCd3
Na
8.00 · 66.7%
Tl
1.00 · 8.3%
Cd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
0.0471
eV/atom
Corrected total energy
-15.1237
eV
Raw total energy
-15.1237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Na6Cd7 Na5Tl2 Na

Computed at

2023-09-08 11:59:56.265415

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: agm005970525).

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 agm005970525
data_agm005970525
_cell_length_a     9.29550
_cell_length_b     9.30351
_cell_length_c     9.29605
_cell_angle_alpha  46.93015
_cell_angle_beta   111.52438
_cell_angle_gamma  133.06837
_cell_volume       421.52536
_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 0.12487 1.00000 0.37397 1.00000
  Na2 Na 0.37352 0.49834 0.62665 1.00000
  Na3 Na 0.87518 0.50166 0.12499 1.00000
  Na4 Na 0.62635 1.00000 0.87536 1.00000
  Na5 Na 0.87555 1.00000 0.62618 1.00000
  Na6 Na 0.62658 0.50210 0.37323 1.00000
  Na7 Na 0.12448 0.49790 0.87533 1.00000
  Na8 Na 0.37361 1.00000 0.12436 1.00000
  Tl1 Tl 0.00001 0.00000 0.00008 1.00000
  Cd1 Cd 0.74995 0.49995 0.75001 1.00000
  Cd2 Cd 0.25000 0.50005 0.24996 1.00000
  Cd3 Cd 0.50009 1.00000 0.50003 1.00000
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