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CaTlCd11

Alexandria ALEX

Alex-ID: agm005696440 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaTlCd11
Alex-ID
agm005696440
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.17
ų
Cell a
6.2116
Å
Cell b
7.8337
Å
Cell c
7.7448
Å
α angle
80.73
°
β angle
66.36
°
γ angle
66.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlCd11
Ca
1.00 · 7.7%
Tl
1.00 · 7.7%
Cd
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-15.1000
eV
Raw total energy
-15.1000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Tl5Cd2 CaCd6 Cd

Computed at

2023-06-29 14:22:57.090919

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: agm005696440).

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 agm005696440
data_agm005696440
_cell_length_a     6.21163
_cell_length_b     7.83371
_cell_length_c     7.74482
_cell_angle_alpha  80.73240
_cell_angle_beta   66.35815
_cell_angle_gamma  66.32224
_cell_volume       316.17143
_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
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.27533 0.20968 0.21497 1.00000
  Cd2 Cd 0.72467 0.79032 0.78503 1.00000
  Cd3 Cd 0.50970 0.79032 0.21497 1.00000
  Cd4 Cd 0.49030 0.20968 0.78503 1.00000
  Cd5 Cd 0.34131 0.65142 0.64126 1.00000
  Cd6 Cd 0.65869 0.34858 0.35874 1.00000
  Cd7 Cd 0.01743 0.34858 0.64126 1.00000
  Cd8 Cd 0.98257 0.65142 0.35874 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
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