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Y4TlGaHg2

Alexandria ALEX

Alex-ID: agm004792517 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y4TlGaHg2
Alex-ID
agm004792517
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.33
ų
Cell a
5.2551
Å
Cell b
5.2551
Å
Cell c
9.1056
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TlGaHg2
Y
4.00 · 50.0%
Tl
1.00 · 12.5%
Ga
1.00 · 12.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.4814
eV/atom
Corrected total energy
-35.8208
eV
Raw total energy
-35.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
8.2395
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Y3Tl2Hg Y4TlHg3 YGa

Computed at

2022-07-14 08:52:45.612530

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: agm004792517).

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 agm004792517
data_agm004792517
_cell_length_a     5.25510
_cell_length_b     5.25510
_cell_length_c     9.10563
_cell_angle_alpha  73.22805
_cell_angle_beta   73.22805
_cell_angle_gamma  60.00000
_cell_volume       205.32768
_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
  Y1 Y 0.37938 0.37938 0.86186 1.00000
  Y2 Y 0.87107 0.87107 0.38680 1.00000
  Y3 Y 0.12893 0.12893 0.61320 1.00000
  Y4 Y 0.62062 0.62062 0.13814 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74856 0.74856 0.75432 1.00000
  Hg2 Hg 0.25144 0.25144 0.24568 1.00000
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