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Na5(CaTl6)2

Alexandria ALEX

Alex-ID: agm003370997 · Space group: C2/m (#12)

Basic Information

Formula
Na5(CaTl6)2
Alex-ID
agm003370997
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
565.99
ų
Cell a
11.2069
Å
Cell b
12.9356
Å
Cell c
6.0067
Å
α angle
128.64
°
β angle
90.00
°
γ angle
115.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(CaTl6)2
Na
5.00 · 26.3%
Ca
2.00 · 10.5%
Tl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-41.6071
eV
Raw total energy
-41.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

Ca3Tl5 NaCa5Tl6 NaTl2

Computed at

2023-03-26 09:02:50.029132

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: agm003370997).

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 agm003370997
data_agm003370997
_cell_length_a     11.20689
_cell_length_b     12.93558
_cell_length_c     6.00674
_cell_angle_alpha  128.63816
_cell_angle_beta   90.00000
_cell_angle_gamma  115.66958
_cell_volume       565.99468
_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 0.33812 0.67625 0.80257 1.00000
  Na2 Na 0.21846 0.43692 0.00430 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.78154 0.56308 0.99570 1.00000
  Na5 Na 0.66188 0.32375 0.19743 1.00000
  Ca1 Ca 0.74925 1.00000 1.00000 1.00000
  Ca2 Ca 0.25075 0.00000 0.00000 1.00000
  Tl1 Tl 0.10665 0.21331 0.24360 1.00000
  Tl2 Tl 0.14543 0.79639 0.19413 1.00000
  Tl3 Tl 0.65096 0.79639 0.19413 1.00000
  Tl4 Tl 0.04336 0.59680 0.39607 1.00000
  Tl5 Tl 0.55344 0.59680 0.39607 1.00000
  Tl6 Tl 0.44170 0.88340 0.57779 1.00000
  Tl7 Tl 0.55830 0.11660 0.42221 1.00000
  Tl8 Tl 0.95664 0.40320 0.60393 1.00000
  Tl9 Tl 0.44656 0.40320 0.60393 1.00000
  Tl10 Tl 0.85457 0.20361 0.80587 1.00000
  Tl11 Tl 0.34904 0.20361 0.80587 1.00000
  Tl12 Tl 0.89335 0.78669 0.75640 1.00000
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