Navigation

HEAS Data Platform · Materials Science Database

Tb2Ho6Sc

Alexandria ALEX

Alex-ID: agm005633744 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho6Sc
Alex-ID
agm005633744
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.42
ų
Cell a
4.9530
Å
Cell b
6.0646
Å
Cell c
27.3428
Å
α angle
148.21
°
β angle
90.00
°
γ angle
114.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho6Sc
Tb
2.00 · 22.2%
Ho
6.00 · 66.7%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-42.7801
eV
Raw total energy
-42.7801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2801_spg12

Decomposition

Tb2Ho7 Tb2HoSc5 TbHo8

Computed at

2023-07-09 12:37:05.488396

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: agm005633744).

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 agm005633744
data_agm005633744
_cell_length_a     4.95298
_cell_length_b     6.06457
_cell_length_c     27.34278
_cell_angle_alpha  148.20676
_cell_angle_beta   89.99956
_cell_angle_gamma  114.10168
_cell_volume       273.42034
_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 0.65607 0.31215 0.32894 1.00000
  Tb2 Tb 0.34392 0.68785 0.67106 1.00000
  Ho1 Ho 0.22274 0.44547 0.44456 1.00000
  Ho2 Ho 0.77726 0.55453 0.55544 1.00000
  Ho3 Ho 0.89906 0.79810 0.78125 1.00000
  Ho4 Ho 0.54821 0.09643 0.10833 1.00000
  Ho5 Ho 0.10094 0.20190 0.21875 1.00000
  Ho6 Ho 0.45179 0.90358 0.89167 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link