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Sm3TlHg2

Alexandria ALEX

Alex-ID: agm020562000 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3TlHg2
Alex-ID
agm020562000
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.39
ų
Cell a
8.5967
Å
Cell b
8.5967
Å
Cell c
3.7774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TlHg2
Sm
3.00 · 50.0%
Tl
1.00 · 16.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.4164
eV/atom
Corrected total energy
-19.7570
eV
Raw total energy
-19.7570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.0011
Total magnetisation
1.1978
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Sm2TlHg SmHg

Computed at

2024-12-06 06:46:14

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: agm020562000).

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 agm020562000
data_agm020562000
_cell_length_a     8.59673
_cell_length_b     8.59673
_cell_length_c     3.77737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15855
_cell_volume       167.38647
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.33031 0.66969 0.00000 1.00000
  Sm3 Sm 0.66969 0.33031 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.83343 0.16657 0.50000 1.00000
  Hg2 Hg 0.16657 0.83343 0.50000 1.00000
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