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TbSmHg

Alexandria ALEX

Alex-ID: agm017341435 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbSmHg
Alex-ID
agm017341435
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.33
ų
Cell a
8.7053
Å
Cell b
8.7053
Å
Cell c
5.3887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmHg
Tb
2.00 · 33.3%
Sm
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-21.2119
eV
Raw total energy
-21.2119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
7.2174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Sm2Hg Tb2Hg

Computed at

2025-04-16 18:08:13

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: agm017341435).

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 agm017341435
data_agm017341435
_cell_length_a     8.70535
_cell_length_b     8.70535
_cell_length_c     5.38868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.04020
_cell_volume       172.32524
_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 0.91834 0.08166 0.75000 1.00000
  Tb2 Tb 0.08166 0.91834 0.25000 1.00000
  Sm1 Sm 0.22467 0.77533 0.75000 1.00000
  Sm2 Sm 0.77533 0.22467 0.25000 1.00000
  Hg1 Hg 0.57231 0.42769 0.75000 1.00000
  Hg2 Hg 0.42769 0.57231 0.25000 1.00000
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