Navigation

HEAS Data Platform · Materials Science Database

Ca4TlAg

Alexandria ALEX

Alex-ID: agm005437164 · Space group: F-43m (#216)

Basic Information

Formula
Ca4TlAg
Alex-ID
agm005437164
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
214.20
ų
Cell a
6.7161
Å
Cell b
6.7161
Å
Cell c
6.7161
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TlAg
Ca
4.00 · 66.7%
Tl
1.00 · 16.7%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6197
eV/atom
Formation energy
0.3029
eV/atom
Corrected total energy
-11.4082
eV
Raw total energy
-11.4082
eV

Electronic Structure

Indirect band gap
0.0784
eV
Direct band gap
0.1327
eV
DOS at Fermi level
6.4133
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ca5TlAg2 Ca3Ag Ca8Tl3

Computed at

2023-03-19 06:27:15.787050

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: agm005437164).

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 agm005437164
data_agm005437164
_cell_length_a     6.71606
_cell_length_b     6.71606
_cell_length_c     6.71606
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       214.20421
_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
  Ca1 Ca 0.87466 0.37511 0.37511 1.00000
  Ca2 Ca 0.37511 0.37511 0.87466 1.00000
  Ca3 Ca 0.37511 0.87466 0.37511 1.00000
  Ca4 Ca 0.37511 0.37511 0.37511 1.00000
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Get direct link