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Y5HoSc4

Alexandria ALEX

Alex-ID: agm006126145 · Space group: Cm (#8)

Basic Information

Formula
Y5HoSc4
Alex-ID
agm006126145
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
288.63
ų
Cell a
6.9047
Å
Cell b
9.1432
Å
Cell c
4.8370
Å
α angle
105.34
°
β angle
90.00
°
γ angle
101.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5HoSc4
Y
5.00 · 50.0%
Ho
1.00 · 10.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
0.0593
eV/atom
Corrected total energy
-61.6266
eV
Raw total energy
-61.6266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
15.3938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_275_spg12

Decomposition

Y5Ho Sc

Computed at

2023-10-18 01:50:20

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: agm006126145).

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 agm006126145
data_agm006126145
_cell_length_a     6.90467
_cell_length_b     9.14317
_cell_length_c     4.83701
_cell_angle_alpha  105.33696
_cell_angle_beta   89.99873
_cell_angle_gamma  101.03046
_cell_volume       288.63444
_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
  Y1 Y 0.20806 0.60206 0.80100 1.00000
  Y2 Y 0.10199 0.20341 0.60171 1.00000
  Y3 Y 0.99437 0.79624 0.39813 1.00000
  Y4 Y 0.88924 0.39683 0.19845 1.00000
  Y5 Y 0.30766 0.00614 0.00304 1.00000
  Ho1 Ho 0.79109 0.99390 0.99700 1.00000
  Sc1 Sc 0.69124 0.59600 0.79794 1.00000
  Sc2 Sc 0.59710 0.20475 0.60239 1.00000
  Sc3 Sc 0.50215 0.79550 0.39772 1.00000
  Sc4 Sc 0.40679 0.40517 0.20261 1.00000
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