Navigation

HEAS Data Platform · Materials Science Database

Y5Er4

Alexandria ALEX

Alex-ID: agm034308009 · Space group: C2/m (#12)

Basic Information

Formula
Y5Er4
Alex-ID
agm034308009
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.66
ų
Cell a
9.4802
Å
Cell b
9.4802
Å
Cell c
9.4790
Å
α angle
64.54
°
β angle
115.46
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Er4
Y
5.00 · 55.6%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-50.5621
eV
Raw total energy
-50.5621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_447_spg2

Decomposition

YEr5 Y5Er

Computed at

2024-12-06 11:00:06

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: agm034308009).

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 agm034308009
data_agm034308009
_cell_length_a     9.48022
_cell_length_b     9.48022
_cell_length_c     9.47902
_cell_angle_alpha  64.54106
_cell_angle_beta   115.45894
_cell_angle_gamma  158.26462
_cell_volume       283.65658
_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 0.81421 0.18579 0.16716 1.00000
  Y2 Y 0.18579 0.81421 0.83284 1.00000
  Y3 Y 0.51883 0.48117 0.83589 1.00000
  Y4 Y 0.48117 0.51883 0.16411 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33264 0.66736 0.50177 1.00000
  Er2 Er 0.66736 0.33264 0.49823 1.00000
  Er3 Er 0.85133 0.14867 0.83194 1.00000
  Er4 Er 0.14867 0.85133 0.16806 1.00000
Get direct link