Navigation

HEAS Data Platform · Materials Science Database

TbSm2Hg3

Alexandria ALEX

Alex-ID: agm017537862 · Space group: Cmmm (#65)

Basic Information

Formula
TbSm2Hg3
Alex-ID
agm017537862
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
322.82
ų
Cell a
8.5087
Å
Cell b
8.5087
Å
Cell c
7.4202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2Hg3
Tb
2.00 · 16.7%
Sm
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.4427
eV/atom
Corrected total energy
-35.6365
eV
Raw total energy
-35.6365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
15.2369
Total magnetisation
2.2596
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

SmHg TbHg

Computed at

2024-10-16 09:15:41.135312

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: agm017537862).

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 agm017537862
data_agm017537862
_cell_length_a     8.50873
_cell_length_b     8.50873
_cell_length_c     7.42022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06487
_cell_volume       322.81682
_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
  Tb1 Tb 0.33308 0.66692 0.00000 1.00000
  Tb2 Tb 0.66692 0.33308 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.33445 0.66555 0.50000 1.00000
  Sm4 Sm 0.66555 0.33445 0.50000 1.00000
  Hg1 Hg 0.83138 0.16862 0.75637 1.00000
  Hg2 Hg 0.50000 0.50000 0.24461 1.00000
  Hg3 Hg 0.16862 0.83138 0.24363 1.00000
  Hg4 Hg 0.83138 0.16862 0.24363 1.00000
  Hg5 Hg 0.16862 0.83138 0.75637 1.00000
  Hg6 Hg 0.50000 0.50000 0.75539 1.00000
Get direct link