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Y3Ho

Alexandria ALEX

Alex-ID: agm010173591 · Space group: R-3m (#166)

Basic Information

Formula
Y3Ho
Alex-ID
agm010173591
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.16
ų
Cell a
9.5472
Å
Cell b
9.5472
Å
Cell c
9.5472
Å
α angle
44.19
°
β angle
44.19
°
γ angle
44.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho
Y
9.00 · 75.0%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-71.8551
eV
Raw total energy
-71.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
19.7491
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_13_spg166

Decomposition

YHo8 Y5Ho

Computed at

2024-12-12 09:49:59

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: agm010173591).

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 agm010173591
data_agm010173591
_cell_length_a     9.54719
_cell_length_b     9.54719
_cell_length_c     9.54719
_cell_angle_alpha  44.18890
_cell_angle_beta   44.18890
_cell_angle_gamma  44.18890
_cell_volume       384.15973
_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 0.77917 0.27765 0.27765 1.00000
  Y2 Y 0.27765 0.27765 0.77917 1.00000
  Y3 Y 0.27765 0.77917 0.27765 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  Y5 Y 0.50000 0.00000 0.50000 1.00000
  Y6 Y 0.50000 0.50000 0.00000 1.00000
  Y7 Y 0.72235 0.72235 0.22083 1.00000
  Y8 Y 0.22083 0.72235 0.72235 1.00000
  Y9 Y 0.72235 0.22083 0.72235 1.00000
  Ho1 Ho 0.22195 0.22195 0.22195 1.00000
  Ho2 Ho 0.77805 0.77805 0.77805 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
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