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Y4Ho3

Alexandria ALEX

Alex-ID: agm010160145 · Space group: P6_3/m (#176)

Basic Information

Formula
Y4Ho3
Alex-ID
agm010160145
Elements
2
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
449.81
ų
Cell a
9.5932
Å
Cell b
9.5932
Å
Cell c
5.6439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho3
Y
8.00 · 57.1%
Ho
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-79.1112
eV
Raw total energy
-79.1112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
30.5297
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

A3B4_73_spg176

Decomposition

YHo8 Y5Ho

Computed at

2025-03-01 00:32:55

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: agm010160145).

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 agm010160145
data_agm010160145
_cell_length_a     9.59316
_cell_length_b     9.59316
_cell_length_c     5.64388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       449.81309
_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 0.37919 0.90526 0.75000 1.00000
  Y2 Y 0.62081 0.09474 0.25000 1.00000
  Y3 Y 0.66667 0.33333 0.75000 1.00000
  Y4 Y 0.47393 0.37919 0.25000 1.00000
  Y5 Y 0.09474 0.47393 0.75000 1.00000
  Y6 Y 0.90526 0.52607 0.25000 1.00000
  Y7 Y 0.52607 0.62081 0.75000 1.00000
  Y8 Y 0.33333 0.66667 0.25000 1.00000
  Ho1 Ho 0.18929 0.95308 0.25000 1.00000
  Ho2 Ho 0.81071 0.04692 0.75000 1.00000
  Ho3 Ho 0.23621 0.18929 0.75000 1.00000
  Ho4 Ho 0.04692 0.23621 0.25000 1.00000
  Ho5 Ho 0.95308 0.76379 0.75000 1.00000
  Ho6 Ho 0.76379 0.81071 0.25000 1.00000
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