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Y4Ho5Sc2

Alexandria ALEX

Alex-ID: agm003359643 · Space group: Immm (#71)

Basic Information

Formula
Y4Ho5Sc2
Alex-ID
agm003359643
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.54
ų
Cell a
3.4556
Å
Cell b
9.0196
Å
Cell c
12.2396
Å
α angle
111.62
°
β angle
98.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho5Sc2
Y
4.00 · 36.4%
Ho
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2922
eV/atom
Formation energy
0.2895
eV/atom
Corrected total energy
-58.2238
eV
Raw total energy
-58.2238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9266
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

YHo8 Y5Ho Sc

Computed at

2022-02-05 14:27:44.161353

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: agm003359643).

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 agm003359643
data_agm003359643
_cell_length_a     3.45565
_cell_length_b     9.01965
_cell_length_c     12.23956
_cell_angle_alpha  111.62086
_cell_angle_beta   98.11539
_cell_angle_gamma  90.00000
_cell_volume       350.53776
_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 1.00000 0.30650 1.00000 1.00000
  Y2 Y 0.60001 0.60001 0.20002 1.00000
  Y3 Y 0.00000 0.69350 0.00000 1.00000
  Y4 Y 0.39999 0.39999 0.79998 1.00000
  Ho1 Ho 0.84823 0.05031 0.69645 1.00000
  Ho2 Ho 0.84823 0.64614 0.69645 1.00000
  Ho3 Ho 0.15177 0.35386 0.30355 1.00000
  Ho4 Ho 0.15177 0.94969 0.30355 1.00000
  Ho5 Ho 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.26943 0.26943 0.53886 1.00000
  Sc2 Sc 0.73057 0.73057 0.46114 1.00000
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