Navigation

HEAS Data Platform · Materials Science Database

Y5Ho7

Alexandria ALEX

Alex-ID: agm026973369 · Space group: P-1 (#2)

Basic Information

Formula
Y5Ho7
Alex-ID
agm026973369
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.99
ų
Cell a
6.1888
Å
Cell b
7.1584
Å
Cell c
8.8006
Å
α angle
101.74
°
β angle
96.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Ho7
Y
5.00 · 41.7%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0030
eV/atom
Corrected total energy
-64.3289
eV
Raw total energy
-64.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
17.9068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_4_spg1

Decomposition

YHo8 Y5Ho

Computed at

2025-01-19 12:45:22

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: agm026973369).

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 agm026973369
data_agm026973369
_cell_length_a     6.18884
_cell_length_b     7.15845
_cell_length_c     8.80064
_cell_angle_alpha  101.74015
_cell_angle_beta   96.73421
_cell_angle_gamma  89.99637
_cell_volume       378.98674
_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 0.88782 0.58405 0.83475 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.99992 0.24988 0.50008 1.00000
  Y4 Y 0.00008 0.75012 0.49992 1.00000
  Y5 Y 0.11218 0.41595 0.16525 1.00000
  Ho1 Ho 0.60998 0.66661 0.16547 1.00000
  Ho2 Ho 0.88955 0.08330 0.83517 1.00000
  Ho3 Ho 0.11045 0.91670 0.16483 1.00000
  Ho4 Ho 0.39002 0.33339 0.83453 1.00000
  Ho5 Ho 0.38872 0.83395 0.83515 1.00000
  Ho6 Ho 0.50000 0.50000 0.50000 1.00000
  Ho7 Ho 0.61128 0.16605 0.16485 1.00000
Get direct link