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Ca10(TlCd)3

Alexandria ALEX

Alex-ID: agm005668792 · Space group: P-62m (#189)

Basic Information

Formula
Ca10(TlCd)3
Alex-ID
agm005668792
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
528.12
ų
Cell a
6.7053
Å
Cell b
9.5365
Å
Cell c
9.5365
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca10(TlCd)3
Ca
10.00 · 62.5%
Tl
3.00 · 18.8%
Cd
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.3057
eV/atom
Corrected total energy
-34.7811
eV
Raw total energy
-34.7811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Ca3TlCd2 Ca8Tl3 CaCd

Computed at

2023-06-19 14:24:27.562998

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: agm005668792).

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 agm005668792
data_agm005668792
_cell_length_a     6.70529
_cell_length_b     9.53653
_cell_length_c     9.53653
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.11549
_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 0.25500 0.66667 0.33333 1.00000
  Ca2 Ca 0.25500 0.33333 0.66667 1.00000
  Ca3 Ca 0.74500 0.33333 0.66667 1.00000
  Ca4 Ca 0.74500 0.66667 0.33333 1.00000
  Ca5 Ca 0.50000 1.00000 0.73727 1.00000
  Ca6 Ca 0.50000 0.73727 1.00000 1.00000
  Ca7 Ca 0.50000 0.26273 0.26273 1.00000
  Ca8 Ca 0.00000 0.00000 0.25885 1.00000
  Ca9 Ca 0.00000 0.25885 0.00000 1.00000
  Ca10 Ca 0.00000 0.74115 0.74115 1.00000
  Tl1 Tl 0.50000 1.00000 0.38814 1.00000
  Tl2 Tl 0.50000 0.38814 1.00000 1.00000
  Tl3 Tl 0.50000 0.61186 0.61186 1.00000
  Cd1 Cd 0.00000 1.00000 0.60448 1.00000
  Cd2 Cd 0.00000 0.60448 1.00000 1.00000
  Cd3 Cd 0.00000 0.39552 0.39552 1.00000
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