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Sr(TbHg2)2

Alexandria ALEX

Alex-ID: agm006019435 · Space group: R-3m (#166)

Basic Information

Formula
Sr(TbHg2)2
Alex-ID
agm006019435
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.05
ų
Cell a
5.1696
Å
Cell b
5.1696
Å
Cell c
10.0892
Å
α angle
75.16
°
β angle
75.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(TbHg2)2
Sr
1.00 · 14.3%
Tb
2.00 · 28.6%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-14.3812
eV
Raw total energy
-14.3812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.7668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2680_spg12

Decomposition

SrHg2 TbHg

Computed at

2023-10-16 03:36:21

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: agm006019435).

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 agm006019435
data_agm006019435
_cell_length_a     5.16955
_cell_length_b     5.16955
_cell_length_c     10.08918
_cell_angle_alpha  75.15573
_cell_angle_beta   75.15573
_cell_angle_gamma  60.00001
_cell_volume       223.05161
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.78281 0.78281 0.65157 1.00000
  Tb2 Tb 0.21719 0.21719 0.34843 1.00000
  Hg1 Hg 0.88911 0.88911 0.33267 1.00000
  Hg2 Hg 0.11089 0.11089 0.66733 1.00000
  Hg3 Hg 0.58798 0.58798 0.23606 1.00000
  Hg4 Hg 0.41202 0.41202 0.76394 1.00000
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