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Ca2Tl5Cd3

Alexandria ALEX

Alex-ID: agm003345985 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ca2Tl5Cd3
Alex-ID
agm003345985
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
595.35
ų
Cell a
6.6381
Å
Cell b
10.0434
Å
Cell c
10.0434
Å
α angle
86.84
°
β angle
70.70
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tl5Cd3
Ca
4.00 · 20.0%
Tl
10.00 · 50.0%
Cd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-38.8576
eV
Raw total energy
-38.8576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.4108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

CaTl3 CaCd6 Tl

Computed at

2022-01-30 09:04:22.961510

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: agm003345985).

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 agm003345985
data_agm003345985
_cell_length_a     6.63808
_cell_length_b     10.04339
_cell_length_c     10.04339
_cell_angle_alpha  86.84320
_cell_angle_beta   70.70267
_cell_angle_gamma  70.70267
_cell_volume       595.35307
_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 0.13201 0.58766 0.14832 1.00000
  Ca2 Ca 0.63201 0.14832 0.58766 1.00000
  Ca3 Ca 0.86799 0.41234 0.85168 1.00000
  Ca4 Ca 0.36799 0.85168 0.41234 1.00000
  Tl1 Tl 0.39884 0.25608 0.94623 1.00000
  Tl2 Tl 0.89884 0.94623 0.25608 1.00000
  Tl3 Tl 0.60116 0.74392 0.05377 1.00000
  Tl4 Tl 0.10116 0.05377 0.74392 1.00000
  Tl5 Tl 0.48862 0.76138 0.76138 1.00000
  Tl6 Tl 0.51138 0.23862 0.23862 1.00000
  Tl7 Tl 0.75000 0.50000 0.50000 1.00000
  Tl8 Tl 0.25000 0.50000 0.50000 1.00000
  Tl9 Tl 0.01138 0.23862 0.23862 1.00000
  Tl10 Tl 0.98862 0.76138 0.76138 1.00000
  Cd1 Cd 0.36483 0.49552 0.77482 1.00000
  Cd2 Cd 0.86483 0.77482 0.49552 1.00000
  Cd3 Cd 0.63517 0.50448 0.22518 1.00000
  Cd4 Cd 0.13517 0.22518 0.50448 1.00000
  Cd5 Cd 0.25000 0.00000 0.00000 1.00000
  Cd6 Cd 0.75000 0.00000 0.00000 1.00000
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