Navigation

HEAS Data Platform · Materials Science Database

Na2TlAgF4

Alexandria ALEX

Alex-ID: agm004776554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Na2TlAgF4
Alex-ID
agm004776554
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
284.02
ų
Cell a
3.5073
Å
Cell b
6.4161
Å
Cell c
13.1207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TlAgF4
Na
4.00 · 25.0%
Tl
2.00 · 12.5%
Ag
2.00 · 12.5%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-2.2172
eV/atom
Corrected total energy
-62.5509
eV
Raw total energy
-62.5509
eV

Electronic Structure

Indirect band gap
2.0883
eV
Direct band gap
2.4503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_456_spg63

Decomposition

Na3TlF6 NaTl3F6 NaF Ag

Computed at

2022-07-14 08:43:06.292319

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: agm004776554).

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 agm004776554
data_agm004776554
_cell_length_a     3.50730
_cell_length_b     6.41612
_cell_length_c     13.12069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.86188
_cell_volume       284.01539
_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 0.37062 0.74124 0.53535 1.00000
  Na2 Na 0.62938 0.25876 0.03535 1.00000
  Na3 Na 0.62938 0.25876 0.46465 1.00000
  Na4 Na 0.37062 0.74124 0.96465 1.00000
  Tl1 Tl 0.05984 0.11967 0.75000 1.00000
  Tl2 Tl 0.94016 0.88033 0.25000 1.00000
  Ag1 Ag 0.76033 0.52067 0.75000 1.00000
  Ag2 Ag 0.23967 0.47933 0.25000 1.00000
  F1 F 0.24094 0.48188 0.08868 1.00000
  F2 F 0.75906 0.51812 0.58868 1.00000
  F3 F 0.75906 0.51812 0.91132 1.00000
  F4 F 0.24094 0.48188 0.41132 1.00000
  F5 F 0.00000 0.00000 0.50000 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.41983 0.83967 0.75000 1.00000
  F8 F 0.58017 0.16033 0.25000 1.00000
Get direct link