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HEAS Data Platform · Materials Science Database

Tb3SmHg

Alexandria ALEX

Alex-ID: agm005776532 · Space group: C2/m (#12)

Basic Information

Formula
Tb3SmHg
Alex-ID
agm005776532
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.21
ų
Cell a
3.6817
Å
Cell b
5.5187
Å
Cell c
14.9875
Å
α angle
89.82
°
β angle
97.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SmHg
Tb
6.00 · 60.0%
Sm
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-39.6052
eV
Raw total energy
-39.6052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
13.4093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8184_spg12

Decomposition

Tb2Sm Tb2Hg Sm

Computed at

2023-07-05 20:58:15.641463

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: agm005776532).

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 agm005776532
data_agm005776532
_cell_length_a     3.68173
_cell_length_b     5.51870
_cell_length_c     14.98749
_cell_angle_alpha  89.81668
_cell_angle_beta   97.05527
_cell_angle_gamma  90.00000
_cell_volume       302.21384
_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 0.04825 0.25720 0.09649 1.00000
  Tb2 Tb 0.95175 0.74280 0.90351 1.00000
  Tb3 Tb 0.34104 0.74842 0.68208 1.00000
  Tb4 Tb 0.65896 0.25158 0.31792 1.00000
  Tb5 Tb 0.12666 0.75296 0.25332 1.00000
  Tb6 Tb 0.87334 0.24704 0.74668 1.00000
  Sm1 Sm 0.73290 0.75045 0.46580 1.00000
  Sm2 Sm 0.26710 0.24955 0.53420 1.00000
  Hg1 Hg 0.54089 0.76055 0.08179 1.00000
  Hg2 Hg 0.45911 0.23945 0.91821 1.00000
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