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Sr2Tl2Hg7Bi

Alexandria ALEX

Alex-ID: agm004593679 · Space group: Cmmm (#65)

Basic Information

Formula
Sr2Tl2Hg7Bi
Alex-ID
agm004593679
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
364.75
ų
Cell a
5.2317
Å
Cell b
5.2316
Å
Cell c
13.3336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl2Hg7Bi
Sr
2.00 · 16.7%
Tl
2.00 · 16.7%
Hg
7.00 · 58.3%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.1532
eV/atom
Corrected total energy
-16.3571
eV
Raw total energy
-16.3571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_155_spg65

Decomposition

Tl4Hg3 SrHg3 Sr3(Hg2Bi)2 Hg

Computed at

2022-06-26 06:08:24.566237

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: agm004593679).

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 agm004593679
data_agm004593679
_cell_length_a     5.23172
_cell_length_b     5.23165
_cell_length_c     13.33356
_cell_angle_alpha  89.99960
_cell_angle_beta   89.99985
_cell_angle_gamma  88.12159
_cell_volume       364.75059
_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 0.50001 0.50001 0.69385 1.00000
  Sr2 Sr 0.49999 0.49999 0.30615 1.00000
  Tl1 Tl 0.99999 0.99999 0.29128 1.00000
  Tl2 Tl 0.00001 0.00001 0.70872 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.21821 0.21821 0.50000 1.00000
  Hg3 Hg 0.78179 0.78179 0.50000 1.00000
  Hg4 Hg 0.99999 0.49999 0.14589 1.00000
  Hg5 Hg 0.49999 0.99999 0.14589 1.00000
  Hg6 Hg 0.50001 0.00001 0.85411 1.00000
  Hg7 Hg 0.00001 0.50001 0.85411 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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