Navigation

HEAS Data Platform · Materials Science Database

Tb(Ho3Sc)2

Alexandria ALEX

Alex-ID: agm005636624 · Space group: C2/c (#15)

Basic Information

Formula
Tb(Ho3Sc)2
Alex-ID
agm005636624
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
536.28
ų
Cell a
10.8123
Å
Cell b
9.2937
Å
Cell c
9.2937
Å
α angle
75.36
°
β angle
50.43
°
γ angle
50.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Ho3Sc)2
Tb
2.00 · 11.1%
Ho
12.00 · 66.7%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
0.0806
eV/atom
Corrected total energy
-88.0829
eV
Raw total energy
-88.0829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.1845
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

AB2C6_1986_spg15

Decomposition

Tb2HoSc5 TbHo8 Ho

Computed at

2023-07-09 10:06:12.284447

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: agm005636624).

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 agm005636624
data_agm005636624
_cell_length_a     10.81229
_cell_length_b     9.29366
_cell_length_c     9.29366
_cell_angle_alpha  75.35968
_cell_angle_beta   50.43433
_cell_angle_gamma  50.43434
_cell_volume       536.28472
_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 0.25000 0.33206 0.66794 1.00000
  Tb2 Tb 0.75000 0.66794 0.33206 1.00000
  Ho1 Ho 0.60587 0.39245 0.59108 1.00000
  Ho2 Ho 0.89413 0.40892 0.60755 1.00000
  Ho3 Ho 0.39413 0.60755 0.40892 1.00000
  Ho4 Ho 0.10587 0.59108 0.39245 1.00000
  Ho5 Ho 0.77962 0.01517 0.33346 1.00000
  Ho6 Ho 0.72038 0.66654 0.98483 1.00000
  Ho7 Ho 0.22038 0.98483 0.66654 1.00000
  Ho8 Ho 0.27962 0.33346 0.01517 1.00000
  Ho9 Ho 0.31825 0.71708 0.97836 1.00000
  Ho10 Ho 0.18175 0.02164 0.28292 1.00000
  Ho11 Ho 0.68175 0.28292 0.02164 1.00000
  Ho12 Ho 0.81825 0.97836 0.71708 1.00000
  Sc1 Sc 0.02324 0.75663 0.91704 1.00000
  Sc2 Sc 0.47676 0.08296 0.24337 1.00000
  Sc3 Sc 0.97676 0.24337 0.08296 1.00000
  Sc4 Sc 0.52324 0.91704 0.75663 1.00000
Get direct link