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Ca3Tl3Cd2Hg

Alexandria ALEX

Alex-ID: agm004504331 · Space group: P-62m (#189)

Basic Information

Formula
Ca3Tl3Cd2Hg
Alex-ID
agm004504331
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
254.65
ų
Cell a
3.8294
Å
Cell b
8.7627
Å
Cell c
8.7627
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tl3Cd2Hg
Ca
3.00 · 33.3%
Tl
3.00 · 33.3%
Cd
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.2603
eV/atom
Corrected total energy
-17.6561
eV
Raw total energy
-17.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

CaTlCd CaTlHg

Computed at

2022-06-17 23:19:16.838105

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: agm004504331).

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 agm004504331
data_agm004504331
_cell_length_a     3.82939
_cell_length_b     8.76275
_cell_length_c     8.76275
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.64833
_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 0.50000 0.72354 0.00000 1.00000
  Ca2 Ca 0.50000 1.00000 0.72354 1.00000
  Ca3 Ca 0.50000 0.27646 0.27646 1.00000
  Tl1 Tl 0.00000 0.60813 0.60813 1.00000
  Tl2 Tl 0.00000 0.00000 0.39187 1.00000
  Tl3 Tl 0.00000 0.39187 1.00000 1.00000
  Cd1 Cd 0.50000 0.66667 0.33333 1.00000
  Cd2 Cd 0.50000 0.33333 0.66667 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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