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Sr2TlHg5

Alexandria ALEX

Alex-ID: agm005994439 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2TlHg5
Alex-ID
agm005994439
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
477.48
ų
Cell a
4.7131
Å
Cell b
9.7538
Å
Cell c
10.7038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlHg5
Sr
4.00 · 25.0%
Tl
2.00 · 12.5%
Hg
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.2857
eV/atom
Corrected total energy
-19.6719
eV
Raw total energy
-19.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.8706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1261_spg63

Decomposition

SrTlHg2 SrHg3

Computed at

2023-09-05 10:01:23

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: agm005994439).

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 agm005994439
data_agm005994439
_cell_length_a     4.71313
_cell_length_b     9.75376
_cell_length_c     10.70381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.98134
_cell_volume       477.48447
_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 0.80573 0.61146 0.75000 1.00000
  Sr2 Sr 0.19427 0.38854 0.25000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.45836 0.91673 0.75000 1.00000
  Tl2 Tl 0.54164 0.08327 0.25000 1.00000
  Hg1 Hg 0.19882 0.39764 0.89628 1.00000
  Hg2 Hg 0.80118 0.60236 0.10372 1.00000
  Hg3 Hg 0.19882 0.39764 0.60372 1.00000
  Hg4 Hg 0.80118 0.60236 0.39628 1.00000
  Hg5 Hg 0.36079 0.72158 0.96955 1.00000
  Hg6 Hg 0.63921 0.27842 0.03045 1.00000
  Hg7 Hg 0.36079 0.72158 0.53045 1.00000
  Hg8 Hg 0.63921 0.27842 0.46955 1.00000
  Hg9 Hg 0.61230 0.22460 0.75000 1.00000
  Hg10 Hg 0.38770 0.77540 0.25000 1.00000
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