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CaTl5Hg6

Alexandria ALEX

Alex-ID: agm006111659 · Space group: P2/m (#10)

Basic Information

Formula
CaTl5Hg6
Alex-ID
agm006111659
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
337.06
ų
Cell a
5.0693
Å
Cell b
8.3880
Å
Cell c
8.4273
Å
α angle
90.03
°
β angle
70.16
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTl5Hg6
Ca
1.00 · 8.3%
Tl
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-17.0333
eV
Raw total energy
-17.0333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tl4Hg3 CaHg3 Tl

Computed at

2023-09-16 07:28:20.169288

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: agm006111659).

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 agm006111659
data_agm006111659
_cell_length_a     5.06932
_cell_length_b     8.38803
_cell_length_c     8.42731
_cell_angle_alpha  90.02792
_cell_angle_beta   70.15628
_cell_angle_gamma  90.06680
_cell_volume       337.06469
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66535 0.50000 0.65877 1.00000
  Tl2 Tl 0.33947 0.00000 0.33387 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66053 1.00000 0.66613 1.00000
  Tl5 Tl 0.33465 0.50000 0.34123 1.00000
  Hg1 Hg 0.84327 0.75366 0.32569 1.00000
  Hg2 Hg 0.84324 0.24633 0.32568 1.00000
  Hg3 Hg 0.49998 0.25077 1.00000 1.00000
  Hg4 Hg 0.50002 0.74923 0.00000 1.00000
  Hg5 Hg 0.15676 0.75367 0.67432 1.00000
  Hg6 Hg 0.15673 0.24634 0.67431 1.00000
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