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Sm2ThHg5

Alexandria ALEX

Alex-ID: agm003480077 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2ThHg5
Alex-ID
agm003480077
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.75
ų
Cell a
5.2924
Å
Cell b
5.2924
Å
Cell c
8.3716
Å
α angle
108.43
°
β angle
108.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ThHg5
Sm
2.00 · 25.0%
Th
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.3213
eV/atom
Corrected total energy
-21.2443
eV
Raw total energy
-21.2443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9758
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Sm3Hg5 ThHg ThHg2

Computed at

2022-02-23 03:29:09.938469

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: agm003480077).

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 agm003480077
data_agm003480077
_cell_length_a     5.29243
_cell_length_b     5.29243
_cell_length_c     8.37160
_cell_angle_alpha  108.42688
_cell_angle_beta   108.42688
_cell_angle_gamma  90.00000
_cell_volume       209.75372
_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
  Sm1 Sm 0.73291 0.73291 0.46582 1.00000
  Sm2 Sm 0.26709 0.26709 0.53418 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.87619 0.37619 0.75237 1.00000
  Hg3 Hg 0.37619 0.87619 0.75237 1.00000
  Hg4 Hg 0.12381 0.62381 0.24763 1.00000
  Hg5 Hg 0.62381 0.12381 0.24763 1.00000
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