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Tb3Sm3Hg2Os

Alexandria ALEX

Alex-ID: agm035856103 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb3Sm3Hg2Os
Alex-ID
agm035856103
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
250.89
ų
Cell a
8.5657
Å
Cell b
8.5657
Å
Cell c
3.9484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm3Hg2Os
Tb
3.00 · 33.3%
Sm
3.00 · 33.3%
Hg
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.2791
eV/atom
Corrected total energy
-42.5306
eV
Raw total energy
-42.5306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8513
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Tb5Hg2Os Sm10Hg3Os Tb3Os Sm5Hg2Os

Computed at

2024-11-13 17:05:21.255172

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: agm035856103).

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 agm035856103
data_agm035856103
_cell_length_a     8.56566
_cell_length_b     8.56566
_cell_length_c     3.94842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       250.88538
_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 0.76086 0.76086 0.50000 1.00000
  Tb2 Tb 0.23914 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.23914 0.50000 1.00000
  Sm1 Sm 0.00000 0.60513 0.00000 1.00000
  Sm2 Sm 0.60513 0.00000 0.00000 1.00000
  Sm3 Sm 0.39487 0.39487 0.00000 1.00000
  Hg1 Hg 0.33333 0.66667 0.50000 1.00000
  Hg2 Hg 0.66667 0.33333 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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