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Ca2TlHg

Alexandria ALEX

Alex-ID: agm005613541 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2TlHg
Alex-ID
agm005613541
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.39
ų
Cell a
5.4211
Å
Cell b
6.6470
Å
Cell c
6.6470
Å
α angle
70.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TlHg
Ca
4.00 · 50.0%
Tl
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.4854
eV/atom
Corrected total energy
-17.3457
eV
Raw total energy
-17.3457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.6643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_970_spg6

Decomposition

Ca3TlHg2 Ca3Tl2Hg

Computed at

2023-07-14 15:20:01.433133

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: agm005613541).

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 agm005613541
data_agm005613541
_cell_length_a     5.42107
_cell_length_b     6.64704
_cell_length_c     6.64704
_cell_angle_alpha  70.93993
_cell_angle_beta   89.99611
_cell_angle_gamma  89.99610
_cell_volume       226.38856
_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 0.24985 0.62072 0.13135 1.00000
  Ca2 Ca 0.75015 0.86865 0.37928 1.00000
  Ca3 Ca 0.75015 0.37928 0.86865 1.00000
  Ca4 Ca 0.24985 0.13135 0.62072 1.00000
  Tl1 Tl 0.74981 0.87498 0.87498 1.00000
  Tl2 Tl 0.25019 0.12502 0.12502 1.00000
  Hg1 Hg 0.74966 0.37098 0.37098 1.00000
  Hg2 Hg 0.25034 0.62902 0.62902 1.00000
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