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Sr4Tl3Hg

Alexandria ALEX

Alex-ID: agm005962471 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Tl3Hg
Alex-ID
agm005962471
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.39
ų
Cell a
5.7560
Å
Cell b
5.7561
Å
Cell c
9.1234
Å
α angle
108.47
°
β angle
108.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tl3Hg
Sr
4.00 · 50.0%
Tl
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4483
eV/atom
Corrected total energy
-17.8043
eV
Raw total energy
-17.8043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Sr4Tl3Hg

Computed at

2023-10-06 04:57:51.913651

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: agm005962471).

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 agm005962471
data_agm005962471
_cell_length_a     5.75603
_cell_length_b     5.75607
_cell_length_c     9.12345
_cell_angle_alpha  108.46968
_cell_angle_beta   108.38812
_cell_angle_gamma  90.00000
_cell_volume       270.38747
_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
  Sr1 Sr 0.37683 0.37669 0.75366 1.00000
  Sr2 Sr 0.62317 0.62331 0.24634 1.00000
  Sr3 Sr 0.12315 0.12325 0.24630 1.00000
  Sr4 Sr 0.87685 0.87675 0.75370 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.75100 0.25097 0.50201 1.00000
  Tl3 Tl 0.24900 0.74903 0.49799 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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