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Ca3(TlAg)4

Alexandria ALEX

Alex-ID: agm005695866 · Space group: Immm (#71)

Basic Information

Formula
Ca3(TlAg)4
Alex-ID
agm005695866
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.26
ų
Cell a
3.5468
Å
Cell b
4.9950
Å
Cell c
15.7864
Å
α angle
80.83
°
β angle
83.44
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(TlAg)4
Ca
3.00 · 27.3%
Tl
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.2096
eV/atom
Corrected total energy
-29.1821
eV
Raw total energy
-29.1821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
5.0796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ca3Tl5 CaTl3 Ca2Ag7

Computed at

2023-07-01 23:45:58.046169

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: agm005695866).

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 agm005695866
data_agm005695866
_cell_length_a     3.54684
_cell_length_b     4.99504
_cell_length_c     15.78644
_cell_angle_alpha  80.83165
_cell_angle_beta   83.43907
_cell_angle_gamma  89.97825
_cell_volume       274.25545
_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 0.14225 0.64252 0.71649 1.00000
  Ca2 Ca 0.85778 0.35751 0.28351 1.00000
  Ca3 Ca 0.00002 0.00002 0.99999 1.00000
  Tl1 Tl 0.55103 0.54947 0.90090 1.00000
  Tl2 Tl 0.44902 0.45058 0.09906 1.00000
  Tl3 Tl 0.31190 0.81246 0.37307 1.00000
  Tl4 Tl 0.68811 0.18755 0.62696 1.00000
  Ag1 Ag 0.59513 0.09368 0.81334 1.00000
  Ag2 Ag 0.26760 0.26370 0.46990 1.00000
  Ag3 Ag 0.73240 0.73630 0.53016 1.00000
  Ag4 Ag 0.40490 0.90636 0.18664 1.00000
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