Navigation

HEAS Data Platform · Materials Science Database

Tb3Ho8Sc3

Alexandria ALEX

Alex-ID: agm005691415 · Space group: Immm (#71)

Basic Information

Formula
Tb3Ho8Sc3
Alex-ID
agm005691415
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
436.13
ų
Cell a
5.3240
Å
Cell b
10.1635
Å
Cell c
10.1640
Å
α angle
56.14
°
β angle
74.82
°
γ angle
74.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho8Sc3
Tb
3.00 · 21.4%
Ho
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3976
eV/atom
Formation energy
0.3849
eV/atom
Corrected total energy
-64.1307
eV
Raw total energy
-64.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
18.3422
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Tb2Ho7 Tb2HoSc5 TbHo8

Computed at

2023-06-29 11:11:46.845145

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: agm005691415).

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 agm005691415
data_agm005691415
_cell_length_a     5.32399
_cell_length_b     10.16347
_cell_length_c     10.16400
_cell_angle_alpha  56.14240
_cell_angle_beta   74.81689
_cell_angle_gamma  74.81606
_cell_volume       436.13019
_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 0.50001 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.74419 0.25581 1.00000
  Tb3 Tb 0.00000 0.25581 0.74419 1.00000
  Ho1 Ho 0.62263 0.11516 0.63957 1.00000
  Ho2 Ho 0.37736 0.88484 0.36043 1.00000
  Ho3 Ho 0.62263 0.63954 0.11519 1.00000
  Ho4 Ho 0.37736 0.36046 0.88481 1.00000
  Ho5 Ho 0.79865 0.85770 0.54498 1.00000
  Ho6 Ho 0.20133 0.14230 0.45502 1.00000
  Ho7 Ho 0.79864 0.54500 0.85771 1.00000
  Ho8 Ho 0.20135 0.45500 0.14229 1.00000
  Sc1 Sc 0.50003 0.50000 0.50000 1.00000
  Sc2 Sc 0.83216 0.16783 0.16782 1.00000
  Sc3 Sc 0.16782 0.83217 0.83218 1.00000
Get direct link