Navigation

HEAS Data Platform · Materials Science Database

Y3Ho2Er

Alexandria ALEX

Alex-ID: agm003408017 · Space group: Immm (#71)

Basic Information

Formula
Y3Ho2Er
Alex-ID
agm003408017
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.23
ų
Cell a
3.5125
Å
Cell b
5.8358
Å
Cell c
10.2069
Å
α angle
106.61
°
β angle
99.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho2Er
Y
3.00 · 50.0%
Ho
2.00 · 33.3%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4080
eV/atom
Formation energy
0.4029
eV/atom
Corrected total energy
-30.6917
eV
Raw total energy
-30.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.0464
Total magnetisation
0.4186
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

Ho7Er2 Y5Er Y5Ho

Computed at

2022-02-15 06:40:50.917900

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: agm003408017).

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 agm003408017
data_agm003408017
_cell_length_a     3.51246
_cell_length_b     5.83585
_cell_length_c     10.20687
_cell_angle_alpha  106.61137
_cell_angle_beta   99.90781
_cell_angle_gamma  90.00000
_cell_volume       197.23181
_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 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.80848 0.80848 0.61695 1.00000
  Y3 Y 0.19152 0.19152 0.38305 1.00000
  Ho1 Ho 0.63734 0.63734 0.27468 1.00000
  Ho2 Ho 0.36266 0.36266 0.72532 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link