Navigation

HEAS Data Platform · Materials Science Database

Tb6ScH8

Alexandria ALEX

Alex-ID: agm072850596 · Space group: R-3 (#148)

Basic Information

Formula
Tb6ScH8
Alex-ID
agm072850596
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
242.84
ų
Cell a
6.3522
Å
Cell b
6.3522
Å
Cell c
6.3522
Å
α angle
100.07
°
β angle
100.07
°
γ angle
100.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ScH8
Tb
6.00 · 40.0%
Sc
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.5306
eV/atom
Corrected total energy
-68.0019
eV
Raw total energy
-68.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2757
Total magnetisation
1.0859
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Tb Sc TbH2

Computed at

2024-10-06 10:25:11.987862

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: agm072850596).

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 agm072850596
data_agm072850596
_cell_length_a     6.35224
_cell_length_b     6.35224
_cell_length_c     6.35224
_cell_angle_alpha  100.06873
_cell_angle_beta   100.06873
_cell_angle_gamma  100.06873
_cell_volume       242.84349
_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 0.56477 0.28822 0.14266 1.00000
  Tb2 Tb 0.14266 0.56477 0.28822 1.00000
  Tb3 Tb 0.28822 0.14266 0.56477 1.00000
  Tb4 Tb 0.43523 0.71178 0.85734 1.00000
  Tb5 Tb 0.85734 0.43523 0.71178 1.00000
  Tb6 Tb 0.71178 0.85734 0.43523 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24048 0.24048 0.24048 1.00000
  H2 H 0.75952 0.75952 0.75952 1.00000
  H3 H 0.18153 0.46510 0.60498 1.00000
  H4 H 0.60498 0.18153 0.46510 1.00000
  H5 H 0.46510 0.60498 0.18153 1.00000
  H6 H 0.81847 0.53490 0.39502 1.00000
  H7 H 0.39502 0.81847 0.53490 1.00000
  H8 H 0.53490 0.39502 0.81847 1.00000
Get direct link