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Y3Ho2

Alexandria ALEX

Alex-ID: agm045972285 · Space group: P2_1/m (#11)

Basic Information

Formula
Y3Ho2
Alex-ID
agm045972285
Elements
2
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
321.64
ų
Cell a
6.2947
Å
Cell b
5.6254
Å
Cell c
9.6147
Å
α angle
90.00
°
β angle
109.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho2
Y
6.00 · 60.0%
Ho
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-57.0932
eV
Raw total energy
-57.0932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_848_spg11

Decomposition

YHo8 Y5Ho

Computed at

2025-02-26 05:50:18

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: agm045972285).

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 agm045972285
data_agm045972285
_cell_length_a     6.29466
_cell_length_b     5.62544
_cell_length_c     9.61469
_cell_angle_alpha  90.00000
_cell_angle_beta   109.13861
_cell_angle_gamma  90.00000
_cell_volume       321.64076
_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 0.46385 0.75000 0.59958 1.00000
  Y2 Y 0.53615 0.25000 0.40042 1.00000
  Y3 Y 0.93702 0.25000 0.20125 1.00000
  Y4 Y 0.06298 0.75000 0.79875 1.00000
  Y5 Y 0.33191 0.25000 0.99928 1.00000
  Y6 Y 0.66809 0.75000 0.00072 1.00000
  Ho1 Ho 0.86820 0.75000 0.39984 1.00000
  Ho2 Ho 0.13180 0.25000 0.60016 1.00000
  Ho3 Ho 0.26917 0.75000 0.20051 1.00000
  Ho4 Ho 0.73083 0.25000 0.79949 1.00000
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