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HEAS Data Platform · Materials Science Database

Tb2TmSc6

Alexandria ALEX

Alex-ID: agm005660182 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb2TmSc6
Alex-ID
agm005660182
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
242.60
ų
Cell a
3.3892
Å
Cell b
3.3892
Å
Cell c
24.3883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmSc6
Tb
2.00 · 22.2%
Tm
1.00 · 11.1%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
0.0783
eV/atom
Corrected total energy
-51.0207
eV
Raw total energy
-51.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
15.4890
Total magnetisation
1.1570
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Tb5Tm4 Tb5Tm Sc

Computed at

2023-07-14 11:47:58.347958

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: agm005660182).

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 agm005660182
data_agm005660182
_cell_length_a     3.38916
_cell_length_b     3.38916
_cell_length_c     24.38826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.60253
_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 0.33333 0.66667 0.32731 1.00000
  Tb2 Tb 0.33333 0.66667 0.67269 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.88923 1.00000
  Sc2 Sc 0.00000 0.00000 0.43840 1.00000
  Sc3 Sc 0.00000 0.00000 0.78623 1.00000
  Sc4 Sc 0.00000 0.00000 0.21377 1.00000
  Sc5 Sc 0.00000 0.00000 0.56160 1.00000
  Sc6 Sc 0.33333 0.66667 0.11077 1.00000
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