Navigation

HEAS Data Platform · Materials Science Database

Ca5Tl5Hg2

Alexandria ALEX

Alex-ID: agm005667292 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Tl5Hg2
Alex-ID
agm005667292
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.75
ų
Cell a
4.9192
Å
Cell b
8.9776
Å
Cell c
8.8187
Å
α angle
95.98
°
β angle
73.80
°
γ angle
74.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Tl5Hg2
Ca
5.00 · 41.7%
Tl
5.00 · 41.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.3372
eV/atom
Corrected total energy
-26.6100
eV
Raw total energy
-26.6100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Ca3Tl5 Ca3Tl2Hg CaTlHg

Computed at

2023-06-18 21:32:28.338867

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: agm005667292).

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 agm005667292
data_agm005667292
_cell_length_a     4.91921
_cell_length_b     8.97763
_cell_length_c     8.81867
_cell_angle_alpha  95.97924
_cell_angle_beta   73.80491
_cell_angle_gamma  74.09934
_cell_volume       352.75046
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.69179 0.68946 0.92697 1.00000
  Ca3 Ca 0.34733 0.97991 0.32542 1.00000
  Ca4 Ca 0.65267 0.02009 0.67458 1.00000
  Ca5 Ca 0.30821 0.31054 0.07303 1.00000
  Tl1 Tl 0.69879 0.23124 0.37118 1.00000
  Tl2 Tl 0.98143 0.26430 0.77285 1.00000
  Tl3 Tl 0.01857 0.73570 0.22715 1.00000
  Tl4 Tl 0.30121 0.76876 0.62882 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.39230 0.46105 0.75435 1.00000
  Hg2 Hg 0.60770 0.53895 0.24565 1.00000
Get direct link