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Y4TlAgHg2

Alexandria ALEX

Alex-ID: agm044244681 · Space group: R-3m (#166)

Basic Information

Formula
Y4TlAgHg2
Alex-ID
agm044244681
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.25
ų
Cell a
9.1660
Å
Cell b
9.1660
Å
Cell c
9.1660
Å
α angle
33.35
°
β angle
33.35
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TlAgHg2
Y
4.00 · 50.0%
Tl
1.00 · 12.5%
Ag
1.00 · 12.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-35.0776
eV
Raw total energy
-35.0776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

Y2TlAg YHg

Computed at

2025-02-28 22:09:54

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: agm044244681).

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 agm044244681
data_agm044244681
_cell_length_a     9.16601
_cell_length_b     9.16601
_cell_length_c     9.16601
_cell_angle_alpha  33.35108
_cell_angle_beta   33.35108
_cell_angle_gamma  33.35108
_cell_volume       207.25013
_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 0.62210 0.62210 0.62210 1.00000
  Y2 Y 0.12741 0.12741 0.12741 1.00000
  Y3 Y 0.87259 0.87259 0.87259 1.00000
  Y4 Y 0.37790 0.37790 0.37790 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.24842 0.24842 0.24842 1.00000
  Hg2 Hg 0.75158 0.75158 0.75158 1.00000
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