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CaTaTl2

Alexandria ALEX

Alex-ID: agm002812637 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
CaTaTl2
Alex-ID
agm002812637
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
232.72
ų
Cell a
4.8068
Å
Cell b
4.8068
Å
Cell c
10.6302
Å
α angle
76.93
°
β angle
76.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTaTl2
Tl
4.00 · 50.0%
Ca
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9800
eV/atom
Formation energy
0.7514
eV/atom
Corrected total energy
-31.1632
eV
Raw total energy
-31.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0804
Total magnetisation
2.0920
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ca3Tl5 CaTl3 Ta

Computed at

2016-12-17 00:21:05

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: agm002812637).

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 agm002812637
data_agm002812637
_cell_length_a     4.80683
_cell_length_b     4.80683
_cell_length_c     10.63022
_cell_angle_alpha  76.93285
_cell_angle_beta   76.93285
_cell_angle_gamma  90.00000
_cell_volume       232.72399
_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 0.67694 0.12500 0.25000 1.00000
  Tl2 Tl 0.07306 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.32306 0.75000 1.00000
  Tl4 Tl 0.87500 0.92694 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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