Navigation

HEAS Data Platform · Materials Science Database

Tl2CdAgF5

Alexandria ALEX

Alex-ID: agm005152010 · Space group: Cmcm (#63)

Basic Information

Formula
Tl2CdAgF5
Alex-ID
agm005152010
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
325.20
ų
Cell a
3.6624
Å
Cell b
8.6620
Å
Cell c
10.4881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdAgF5
Tl
4.00 · 22.2%
Cd
2.00 · 11.1%
Ag
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-1.9647
eV/atom
Corrected total energy
-66.5857
eV
Raw total energy
-66.5856
eV

Electronic Structure

Indirect band gap
2.0863
eV
Direct band gap
2.2159
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_221_spg36

Decomposition

TlCdF3 Ag2F Tl3F5 Ag

Computed at

2023-01-24 09:22:00.410727

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: agm005152010).

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 agm005152010
data_agm005152010
_cell_length_a     3.66236
_cell_length_b     8.66198
_cell_length_c     10.48814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.20464
_cell_volume       325.19823
_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
  Tl1 Tl 0.88104 0.76208 0.79202 1.00000
  Tl2 Tl 0.11876 0.23752 0.72378 1.00000
  Tl3 Tl 0.11896 0.23792 0.29202 1.00000
  Tl4 Tl 0.88124 0.76248 0.22378 1.00000
  Cd1 Cd 0.77547 0.55094 0.50805 1.00000
  Cd2 Cd 0.22453 0.44906 0.00805 1.00000
  Ag1 Ag 0.50090 0.00180 0.00782 1.00000
  Ag2 Ag 0.49910 0.99820 0.50782 1.00000
  F1 F 0.35892 0.71784 0.00810 1.00000
  F2 F 0.72014 0.44027 0.87402 1.00000
  F3 F 0.49982 0.99963 0.75873 1.00000
  F4 F 0.27891 0.55782 0.64216 1.00000
  F5 F 0.90951 0.81902 0.50928 1.00000
  F6 F 0.64108 0.28216 0.50810 1.00000
  F7 F 0.27986 0.55973 0.37402 1.00000
  F8 F 0.50018 0.00037 0.25873 1.00000
  F9 F 0.72109 0.44218 0.14216 1.00000
  F10 F 0.09049 0.18098 0.00928 1.00000
Get direct link