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CaTlAg2

Alexandria ALEX

Alex-ID: agm003620191 · Space group: Cmcm (#63)

Basic Information

Formula
CaTlAg2
Alex-ID
agm003620191
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.92
ų
Cell a
6.2081
Å
Cell b
4.5102
Å
Cell c
7.5207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlAg2
Ca
2.00 · 25.0%
Tl
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-21.6467
eV
Raw total energy
-21.6467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Ca3Tl5 CaTl3 Ca2Ag7

Computed at

2022-04-14 05:36:34.604421

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: agm003620191).

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 agm003620191
data_agm003620191
_cell_length_a     6.20814
_cell_length_b     4.51024
_cell_length_c     7.52068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.50966
_cell_volume       195.91502
_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 0.37500 0.93866 0.75000 1.00000
  Ca2 Ca 0.62500 0.06134 0.25000 1.00000
  Tl1 Tl 0.04652 0.77206 0.25000 1.00000
  Tl2 Tl 0.95348 0.22794 0.75000 1.00000
  Ag1 Ag 0.26941 0.38373 0.44125 1.00000
  Ag2 Ag 0.73059 0.61627 0.55875 1.00000
  Ag3 Ag 0.26941 0.38373 0.05875 1.00000
  Ag4 Ag 0.73059 0.61627 0.94125 1.00000
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