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Ca4TlHg3

Alexandria ALEX

Alex-ID: agm005962918 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4TlHg3
Alex-ID
agm005962918
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.46
ų
Cell a
5.4196
Å
Cell b
5.4195
Å
Cell c
8.4794
Å
α angle
108.44
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TlHg3
Ca
4.00 · 50.0%
Tl
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.5027
eV/atom
Corrected total energy
-15.4791
eV
Raw total energy
-15.4791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ca3TlHg2 CaHg

Computed at

2023-09-15 06:20:06.976338

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: agm005962918).

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 agm005962918
data_agm005962918
_cell_length_a     5.41963
_cell_length_b     5.41951
_cell_length_c     8.47939
_cell_angle_alpha  108.44100
_cell_angle_beta   108.63734
_cell_angle_gamma  90.00000
_cell_volume       222.45592
_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 0.37356 0.37380 0.74711 1.00000
  Ca2 Ca 0.62644 0.62620 0.25289 1.00000
  Ca3 Ca 0.12645 0.12634 0.25290 1.00000
  Ca4 Ca 0.87355 0.87366 0.74710 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.74935 0.24918 0.49869 1.00000
  Hg3 Hg 0.25065 0.75082 0.50131 1.00000
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