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Tb5ScHg3

Alexandria ALEX

Alex-ID: agm003567775 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tb5ScHg3
Alex-ID
agm003567775
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
485.68
ų
Cell a
6.8125
Å
Cell b
9.0730
Å
Cell c
9.0732
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5ScHg3
Tb
10.00 · 55.6%
Sc
2.00 · 11.1%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.2815
eV/atom
Corrected total energy
-66.2180
eV
Raw total energy
-66.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
9.9731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Sc2Hg Tb2Hg

Computed at

2022-03-25 06:06:15.190459

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: agm003567775).

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 agm003567775
data_agm003567775
_cell_length_a     6.81254
_cell_length_b     9.07300
_cell_length_c     9.07318
_cell_angle_alpha  119.99937
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.68287
_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 0.00000 0.66666 0.33331 1.00000
  Tb2 Tb 0.50000 0.33334 0.66669 1.00000
  Tb3 Tb 0.00000 0.33334 0.66669 1.00000
  Tb4 Tb 0.50000 0.66666 0.33331 1.00000
  Tb5 Tb 0.75000 0.67759 0.67761 1.00000
  Tb6 Tb 0.75000 0.99998 0.32239 1.00000
  Tb7 Tb 0.75000 0.32237 1.00000 1.00000
  Tb8 Tb 0.25000 0.32241 0.32239 1.00000
  Tb9 Tb 0.25000 0.00002 0.67761 1.00000
  Tb10 Tb 0.25000 0.67763 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.34014 0.34016 1.00000
  Hg2 Hg 0.75000 0.99998 0.65984 1.00000
  Hg3 Hg 0.75000 0.65988 0.00000 1.00000
  Hg4 Hg 0.25000 0.65986 0.65984 1.00000
  Hg5 Hg 0.25000 0.00002 0.34016 1.00000
  Hg6 Hg 0.25000 0.34012 1.00000 1.00000
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