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Ca2TlCd3

Alexandria ALEX

Alex-ID: agm032187446 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2TlCd3
Alex-ID
agm032187446
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
324.81
ų
Cell a
5.3490
Å
Cell b
5.3490
Å
Cell c
13.1085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TlCd3
Ca
4.00 · 33.3%
Tl
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.2476
eV/atom
Corrected total energy
-21.2536
eV
Raw total energy
-21.2536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ca3(TlCd2)2 CaCd2

Computed at

2025-04-13 12:59:34

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: agm032187446).

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 agm032187446
data_agm032187446
_cell_length_a     5.34898
_cell_length_b     5.34898
_cell_length_c     13.10846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.80549
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.33333 0.66667 0.67506 1.00000
  Ca3 Ca 0.66667 0.33333 0.32494 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.16689 1.00000
  Tl2 Tl 0.66667 0.33333 0.83311 1.00000
  Cd1 Cd 0.33333 0.66667 0.92065 1.00000
  Cd2 Cd 0.66667 0.33333 0.57721 1.00000
  Cd3 Cd 0.00000 0.00000 0.25214 1.00000
  Cd4 Cd 0.00000 0.00000 0.74786 1.00000
  Cd5 Cd 0.33333 0.66667 0.42279 1.00000
  Cd6 Cd 0.66667 0.33333 0.07935 1.00000
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