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Sr2TbHg4

Alexandria ALEX

Alex-ID: agm006019442 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2TbHg4
Alex-ID
agm006019442
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.57
ų
Cell a
5.5318
Å
Cell b
5.5318
Å
Cell c
8.1435
Å
α angle
109.86
°
β angle
109.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TbHg4
Sr
2.00 · 28.6%
Tb
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.3511
eV/atom
Corrected total energy
-11.9126
eV
Raw total energy
-11.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

SrHg2 SrTb2Hg3 SrHg

Computed at

2023-10-16 02:26:35

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: agm006019442).

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 agm006019442
data_agm006019442
_cell_length_a     5.53177
_cell_length_b     5.53177
_cell_length_c     8.14353
_cell_angle_alpha  109.85507
_cell_angle_beta   109.85507
_cell_angle_gamma  90.00000
_cell_volume       218.56702
_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 0.73300 0.73300 0.46600 1.00000
  Sr2 Sr 0.26700 0.26700 0.53400 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.39170 0.89170 0.78340 1.00000
  Hg2 Hg 0.89170 0.39170 0.78340 1.00000
  Hg3 Hg 0.60830 0.10830 0.21660 1.00000
  Hg4 Hg 0.10830 0.60830 0.21660 1.00000
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