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Tb4Ho2Sc

Alexandria ALEX

Alex-ID: agm017661277 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Ho2Sc
Alex-ID
agm017661277
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.53
ų
Cell a
17.4422
Å
Cell b
17.4422
Å
Cell c
17.4422
Å
α angle
168.43
°
β angle
168.43
°
γ angle
16.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho2Sc
Tb
4.00 · 57.1%
Ho
2.00 · 28.6%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-33.7997
eV
Raw total energy
-33.7997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

Tb2Ho Tb2HoSc5

Computed at

2025-06-28 00:41:12

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: agm017661277).

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 agm017661277
data_agm017661277
_cell_length_a     17.44220
_cell_length_b     17.44220
_cell_length_c     17.44220
_cell_angle_alpha  168.42771
_cell_angle_beta   168.42771
_cell_angle_gamma  16.39375
_cell_volume       213.53094
_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 0.06731 0.06731 0.00000 1.00000
  Tb2 Tb 0.93269 0.93269 0.00000 1.00000
  Tb3 Tb 0.35900 0.35900 0.00000 1.00000
  Tb4 Tb 0.64100 0.64100 0.00000 1.00000
  Ho1 Ho 0.21384 0.21384 0.00000 1.00000
  Ho2 Ho 0.78616 0.78616 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
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