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Ho8(TmSc)3

Alexandria ALEX

Alex-ID: agm005691233 · Space group: Immm (#71)

Basic Information

Formula
Ho8(TmSc)3
Alex-ID
agm005691233
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
415.81
ų
Cell a
5.4668
Å
Cell b
9.3853
Å
Cell c
9.3853
Å
α angle
102.62
°
β angle
73.07
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8(TmSc)3
Ho
8.00 · 57.1%
Tm
3.00 · 21.4%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
0.1299
eV/atom
Corrected total energy
-67.2181
eV
Raw total energy
-67.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
23.1229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2023-06-29 11:59:29.605118

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: agm005691233).

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 agm005691233
data_agm005691233
_cell_length_a     5.46676
_cell_length_b     9.38528
_cell_length_c     9.38530
_cell_angle_alpha  102.62341
_cell_angle_beta   73.07308
_cell_angle_gamma  73.07310
_cell_volume       415.80796
_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
  Ho1 Ho 0.65856 0.12156 0.56136 1.00000
  Ho2 Ho 0.34144 0.87844 0.43864 1.00000
  Ho3 Ho 0.65856 0.56136 0.12156 1.00000
  Ho4 Ho 0.34144 0.43864 0.87844 1.00000
  Ho5 Ho 0.83916 0.76305 0.55834 1.00000
  Ho6 Ho 0.16084 0.23695 0.44166 1.00000
  Ho7 Ho 0.83916 0.55834 0.76305 1.00000
  Ho8 Ho 0.16084 0.44166 0.23695 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 1.00000 0.82333 0.17667 1.00000
  Tm3 Tm 0.00000 0.17667 0.82333 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.79535 0.20501 0.20501 1.00000
  Sc3 Sc 0.20465 0.79499 0.79499 1.00000
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