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NaTlCd2F8

Alexandria ALEX

Alex-ID: agm063882005 · Space group: I-4m2 (#119)

Basic Information

Formula
NaTlCd2F8
Alex-ID
agm063882005
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
164.11
ų
Cell a
6.7127
Å
Cell b
6.7127
Å
Cell c
6.7127
Å
α angle
131.92
°
β angle
131.92
°
γ angle
70.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlCd2F8
Na
1.00 · 8.3%
Tl
1.00 · 8.3%
Cd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-2.4828
eV/atom
Corrected total energy
-46.6903
eV
Raw total energy
-46.6903
eV

Electronic Structure

Indirect band gap
2.2503
eV
Direct band gap
2.2503
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

NaTlCdF6 CdF2

Computed at

2024-12-31 04:01:21

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: agm063882005).

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 agm063882005
data_agm063882005
_cell_length_a     6.71265
_cell_length_b     6.71265
_cell_length_c     6.71265
_cell_angle_alpha  131.92154
_cell_angle_beta   131.92154
_cell_angle_gamma  70.35297
_cell_volume       164.10756
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  F1 F 0.87099 0.37769 0.99141 1.00000
  F2 F 0.38628 0.87958 0.00859 1.00000
  F3 F 0.62231 0.12901 0.00859 1.00000
  F4 F 0.12042 0.61372 0.99141 1.00000
  F5 F 0.87099 0.87958 0.49330 1.00000
  F6 F 0.38628 0.37769 0.50670 1.00000
  F7 F 0.12042 0.12901 0.50670 1.00000
  F8 F 0.62231 0.61372 0.49330 1.00000
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