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Ca2(TlHg)3

Alexandria ALEX

Alex-ID: agm005574403 · Space group: R3m (#160)

Basic Information

Formula
Ca2(TlHg)3
Alex-ID
agm005574403
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
217.44
ų
Cell a
5.3582
Å
Cell b
5.3582
Å
Cell c
9.2764
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(TlHg)3
Ca
2.00 · 25.0%
Tl
3.00 · 37.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.2780
eV/atom
Corrected total energy
-14.4098
eV
Raw total energy
-14.4098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_21_spg160

Decomposition

CaTlHg CaHg3 Tl

Computed at

2023-06-05 12:03:53.927487

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: agm005574403).

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 agm005574403
data_agm005574403
_cell_length_a     5.35820
_cell_length_b     5.35820
_cell_length_c     9.27640
_cell_angle_alpha  73.21338
_cell_angle_beta   73.21339
_cell_angle_gamma  59.99999
_cell_volume       217.44320
_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 0.00431 0.00431 0.98707 1.00000
  Ca2 Ca 0.49609 0.49609 0.51173 1.00000
  Tl1 Tl 0.24701 0.24701 0.25897 1.00000
  Tl2 Tl 0.75267 0.75267 0.74200 1.00000
  Tl3 Tl 0.62503 0.62503 0.12492 1.00000
  Hg1 Hg 0.12524 0.12524 0.62428 1.00000
  Hg2 Hg 0.87672 0.87672 0.36983 1.00000
  Hg3 Hg 0.37293 0.37293 0.88120 1.00000
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