Navigation

HEAS Data Platform · Materials Science Database

Ca4Tl5Hg

Alexandria ALEX

Alex-ID: agm006129348 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Tl5Hg
Alex-ID
agm006129348
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.70
ų
Cell a
5.4369
Å
Cell b
6.7420
Å
Cell c
8.6782
Å
α angle
105.62
°
β angle
108.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Tl5Hg
Ca
4.00 · 40.0%
Tl
5.00 · 50.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-23.7888
eV
Raw total energy
-23.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Ca3Tl5 Ca3Tl2Hg CaTlHg

Computed at

2023-10-10 18:31:35

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: agm006129348).

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 agm006129348
data_agm006129348
_cell_length_a     5.43686
_cell_length_b     6.74200
_cell_length_c     8.67817
_cell_angle_alpha  105.61884
_cell_angle_beta   108.25511
_cell_angle_gamma  89.99993
_cell_volume       289.69653
_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 0.69325 0.29387 0.38650 1.00000
  Ca2 Ca 0.09249 0.87555 0.18498 1.00000
  Ca3 Ca 0.30675 0.70613 0.61350 1.00000
  Ca4 Ca 0.90751 0.12445 0.81502 1.00000
  Tl1 Tl 0.29483 0.19311 0.58966 1.00000
  Tl2 Tl 0.10696 0.39806 0.21392 1.00000
  Tl3 Tl 0.89304 0.60194 0.78608 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.70517 0.80689 0.41034 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Get direct link