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Y3HoSc

Alexandria ALEX

Alex-ID: agm003705258 · Space group: P2_1/c (#14)

Basic Information

Formula
Y3HoSc
Alex-ID
agm003705258
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
615.52
ų
Cell a
6.4103
Å
Cell b
8.6007
Å
Cell c
12.2681
Å
α angle
114.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoSc
Y
12.00 · 60.0%
Ho
4.00 · 20.0%
Sc
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
0.1255
eV/atom
Corrected total energy
-118.6872
eV
Raw total energy
-118.6871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
30.6300
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_5246_spg14

Decomposition

YHo8 Y5Ho Sc

Computed at

2022-05-02 12:07:48.047231

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: agm003705258).

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 agm003705258
data_agm003705258
_cell_length_a     6.41027
_cell_length_b     8.60074
_cell_length_c     12.26805
_cell_angle_alpha  114.49120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       615.51911
_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 0.71851 0.39626 0.31062 1.00000
  Y2 Y 0.07829 0.69935 0.27702 1.00000
  Y3 Y 0.78149 0.89626 0.81062 1.00000
  Y4 Y 0.55170 0.80513 0.50548 1.00000
  Y5 Y 0.42171 0.19935 0.77702 1.00000
  Y6 Y 0.05170 0.69487 0.99452 1.00000
  Y7 Y 0.94830 0.30513 0.00548 1.00000
  Y8 Y 0.57829 0.80065 0.22298 1.00000
  Y9 Y 0.44830 0.19487 0.49452 1.00000
  Y10 Y 0.21851 0.10374 0.18938 1.00000
  Y11 Y 0.92171 0.30065 0.72298 1.00000
  Y12 Y 0.28149 0.60374 0.68938 1.00000
  Ho1 Ho 0.43774 0.38672 0.09017 1.00000
  Ho2 Ho 0.06226 0.88672 0.59017 1.00000
  Ho3 Ho 0.93774 0.11328 0.40983 1.00000
  Ho4 Ho 0.56226 0.61328 0.90983 1.00000
  Sc1 Sc 0.79245 0.53074 0.59139 1.00000
  Sc2 Sc 0.70755 0.03074 0.09139 1.00000
  Sc3 Sc 0.29245 0.96926 0.90861 1.00000
  Sc4 Sc 0.20755 0.46926 0.40861 1.00000
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