Navigation

HEAS Data Platform · Materials Science Database

Y5HoEr6

Alexandria ALEX

Alex-ID: agm015488672 · Space group: P-31m (#162)

Basic Information

Formula
Y5HoEr6
Alex-ID
agm015488672
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
374.72
ų
Cell a
6.1557
Å
Cell b
6.1557
Å
Cell c
11.4188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5HoEr6
Y
5.00 · 41.7%
Ho
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
0.0069
eV/atom
Corrected total energy
-64.1881
eV
Raw total energy
-64.1881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Y5Er HoEr5

Computed at

2025-03-01 00:33:57

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: agm015488672).

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 agm015488672
data_agm015488672
_cell_length_a     6.15571
_cell_length_b     6.15571
_cell_length_c     11.41884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       374.72192
_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 0.33333 0.66667 0.50000 1.00000
  Y2 Y 0.66667 0.33333 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.33333 0.66667 0.00000 1.00000
  Y5 Y 0.66667 0.33333 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33229 0.33229 0.24948 1.00000
  Er2 Er 0.00000 0.33229 0.75052 1.00000
  Er3 Er 0.33229 0.00000 0.75052 1.00000
  Er4 Er 0.66771 0.00000 0.24948 1.00000
  Er5 Er 0.00000 0.66771 0.24948 1.00000
  Er6 Er 0.66771 0.66771 0.75052 1.00000
Get direct link