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Y2Ho5

Alexandria ALEX

Alex-ID: agm007809748 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Ho5
Alex-ID
agm007809748
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.90
ų
Cell a
17.7058
Å
Cell b
17.7058
Å
Cell c
17.7058
Å
α angle
168.55
°
β angle
168.55
°
γ angle
16.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5
Y
2.00 · 28.6%
Ho
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-35.6580
eV
Raw total energy
-35.6580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2897
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

YHo8 Y5Ho

Computed at

2025-05-09 20:00:44

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: agm007809748).

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 agm007809748
data_agm007809748
_cell_length_a     17.70575
_cell_length_b     17.70575
_cell_length_c     17.70575
_cell_angle_alpha  168.54527
_cell_angle_beta   168.54527
_cell_angle_gamma  16.22665
_cell_volume       218.90318
_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 0.28656 0.28656 0.00000 1.00000
  Y2 Y 0.71344 0.71344 0.00000 1.00000
  Ho1 Ho 0.14153 0.14153 0.00000 1.00000
  Ho2 Ho 0.57082 0.57082 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.42918 0.42918 0.00000 1.00000
  Ho5 Ho 0.85847 0.85847 0.00000 1.00000
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