Navigation

HEAS Data Platform · Materials Science Database

Sm3Tm3Hg5

Alexandria ALEX

Alex-ID: agm008376509 · Space group: Cm (#8)

Basic Information

Formula
Sm3Tm3Hg5
Alex-ID
agm008376509
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
303.67
ų
Cell a
8.1442
Å
Cell b
8.1442
Å
Cell c
8.7339
Å
α angle
69.52
°
β angle
69.52
°
γ angle
34.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Tm3Hg5
Sm
3.00 · 27.3%
Tm
3.00 · 27.3%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.3239
eV/atom
Corrected total energy
-32.9528
eV
Raw total energy
-32.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
7.7713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_206_spg8

Decomposition

Tm2Hg SmTmHg2 SmHg

Computed at

2024-07-13 16:42:43.642645

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: agm008376509).

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 agm008376509
data_agm008376509
_cell_length_a     8.14416
_cell_length_b     8.14416
_cell_length_c     8.73395
_cell_angle_alpha  69.51705
_cell_angle_beta   69.51705
_cell_angle_gamma  34.28660
_cell_volume       303.66969
_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 0.14886 0.14886 0.48226 1.00000
  Sm2 Sm 0.38953 0.38953 0.11343 1.00000
  Sm3 Sm 0.42799 0.42799 0.52343 1.00000
  Tm1 Tm 0.66780 0.66780 0.14847 1.00000
  Tm2 Tm 0.74611 0.74611 0.69828 1.00000
  Tm3 Tm 0.07228 0.07228 0.94031 1.00000
  Hg1 Hg 0.80267 0.80267 0.33795 1.00000
  Hg2 Hg 0.91049 0.91049 0.81327 1.00000
  Hg3 Hg 0.54965 0.54965 0.74717 1.00000
  Hg4 Hg 0.01235 0.01235 0.29682 1.00000
  Hg5 Hg 0.26693 0.26693 0.89862 1.00000
Get direct link