Navigation

HEAS Data Platform · Materials Science Database

YHo4Er5

Alexandria ALEX

Alex-ID: agm003640887 · Space group: I4 (#79)

Basic Information

Formula
YHo4Er5
Alex-ID
agm003640887
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
320.21
ų
Cell a
6.2474
Å
Cell b
7.8111
Å
Cell c
7.8111
Å
α angle
80.80
°
β angle
66.43
°
γ angle
66.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo4Er5
Y
1.00 · 10.0%
Ho
4.00 · 40.0%
Er
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3188
eV/atom
Formation energy
0.3139
eV/atom
Corrected total energy
-44.4522
eV
Raw total energy
-44.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.2766
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2022-04-08 08:20:24.033519

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: agm003640887).

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 agm003640887
data_agm003640887
_cell_length_a     6.24743
_cell_length_b     7.81106
_cell_length_c     7.81106
_cell_angle_alpha  80.79732
_cell_angle_beta   66.42750
_cell_angle_gamma  66.42750
_cell_volume       320.21183
_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 0.22358 0.00000 0.00000 1.00000
  Ho1 Ho 0.40196 0.39735 0.70158 1.00000
  Ho2 Ho 0.79931 0.70158 0.60265 1.00000
  Ho3 Ho 0.10354 0.29842 0.39735 1.00000
  Ho4 Ho 0.50089 0.60265 0.29842 1.00000
  Er1 Er 0.80480 0.37805 0.91123 1.00000
  Er2 Er 0.18285 0.91123 0.62195 1.00000
  Er3 Er 0.71603 0.08877 0.37805 1.00000
  Er4 Er 0.09408 0.62195 0.08877 1.00000
  Er5 Er 0.68325 1.00000 1.00000 1.00000
Get direct link