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CaTlAg

Alexandria ALEX

Alex-ID: agm013207111 · Space group: Pmma (#51)

Basic Information

Formula
CaTlAg
Alex-ID
agm013207111
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
464.97
ų
Cell a
3.8976
Å
Cell b
8.2230
Å
Cell c
14.5075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlAg
Ca
6.00 · 33.3%
Tl
6.00 · 33.3%
Ag
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.3029
eV/atom
Corrected total energy
-48.7695
eV
Raw total energy
-48.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
7.3896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Ca3Tl5 Ca2Ag7 CaTl

Computed at

2025-01-22 07:48:00

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: agm013207111).

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 agm013207111
data_agm013207111
_cell_length_a     3.89760
_cell_length_b     8.22304
_cell_length_c     14.50750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.96648
_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 0.00000 0.24626 0.94844 1.00000
  Ca2 Ca 0.00000 0.75374 0.05156 1.00000
  Ca3 Ca 0.00000 0.24626 0.55156 1.00000
  Ca4 Ca 0.00000 0.75374 0.44844 1.00000
  Ca5 Ca 0.00000 0.16835 0.25000 1.00000
  Ca6 Ca 0.00000 0.83165 0.75000 1.00000
  Tl1 Tl 0.50000 0.42285 0.11226 1.00000
  Tl2 Tl 0.50000 0.57715 0.88774 1.00000
  Tl3 Tl 0.50000 0.42285 0.38774 1.00000
  Tl4 Tl 0.50000 0.57715 0.61226 1.00000
  Tl5 Tl 0.50000 0.82824 0.25000 1.00000
  Tl6 Tl 0.50000 0.17176 0.75000 1.00000
  Ag1 Ag 0.50000 0.05939 0.09014 1.00000
  Ag2 Ag 0.50000 0.94061 0.90986 1.00000
  Ag3 Ag 0.50000 0.05939 0.40986 1.00000
  Ag4 Ag 0.50000 0.94061 0.59014 1.00000
  Ag5 Ag 0.00000 0.55811 0.25000 1.00000
  Ag6 Ag 0.00000 0.44189 0.75000 1.00000
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