Navigation

HEAS Data Platform · Materials Science Database

Y5Er4

Alexandria ALEX

Alex-ID: agm005536716 · Space group: I4/mmm (#139)

Basic Information

Formula
Y5Er4
Alex-ID
agm005536716
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
283.03
ų
Cell a
5.0008
Å
Cell b
7.9295
Å
Cell c
7.9299
Å
α angle
84.25
°
β angle
71.57
°
γ angle
71.57
°

Composition

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

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-50.3364
eV
Raw total energy
-50.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1460
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

YEr5 Y5Er

Computed at

2023-05-29 18:54:23.949441

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: agm005536716).

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 agm005536716
data_agm005536716
_cell_length_a     5.00084
_cell_length_b     7.92955
_cell_length_c     7.92987
_cell_angle_alpha  84.25366
_cell_angle_beta   71.57155
_cell_angle_gamma  71.57063
_cell_volume       283.02840
_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 0.00000 0.00000 1.00000
  Y2 Y 0.66719 1.00000 0.66562 1.00000
  Y3 Y 0.33281 0.00000 0.33438 1.00000
  Y4 Y 0.66719 0.66561 1.00000 1.00000
  Y5 Y 0.33281 0.33439 0.00000 1.00000
  Er1 Er 0.00001 0.66471 0.33527 1.00000
  Er2 Er 0.99999 0.33529 0.66473 1.00000
  Er3 Er 0.66472 0.33529 0.33526 1.00000
  Er4 Er 0.33528 0.66471 0.66474 1.00000
Get direct link