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CaTlHg3

Alexandria ALEX

Alex-ID: agm005773903 · Space group: Cmcm (#63)

Basic Information

Formula
CaTlHg3
Alex-ID
agm005773903
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
287.54
ų
Cell a
5.8278
Å
Cell b
6.0466
Å
Cell c
8.7019
Å
α angle
110.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlHg3
Ca
2.00 · 20.0%
Tl
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.1606
eV/atom
Corrected total energy
-12.5078
eV
Raw total energy
-12.5078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
5.8951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

CaHg3 Tl

Computed at

2023-07-03 01:49:52.652177

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: agm005773903).

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 agm005773903
data_agm005773903
_cell_length_a     5.82782
_cell_length_b     6.04656
_cell_length_c     8.70195
_cell_angle_alpha  110.32992
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.53999
_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 0.75000 0.18073 0.36145 1.00000
  Ca2 Ca 0.25000 0.81927 0.63855 1.00000
  Tl1 Tl 0.75000 0.57105 0.14210 1.00000
  Tl2 Tl 0.25000 0.42895 0.85790 1.00000
  Hg1 Hg 0.75000 0.59615 0.69784 1.00000
  Hg2 Hg 0.75000 0.10168 0.69784 1.00000
  Hg3 Hg 0.25000 0.89832 0.30216 1.00000
  Hg4 Hg 0.25000 0.40385 0.30216 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
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