Navigation

HEAS Data Platform · Materials Science Database

Y3Er2Sc5

Alexandria ALEX

Alex-ID: agm012780988 · Space group: P-1 (#2)

Basic Information

Formula
Y3Er2Sc5
Alex-ID
agm012780988
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
562.23
ų
Cell a
8.0740
Å
Cell b
8.0764
Å
Cell c
9.1805
Å
α angle
75.90
°
β angle
75.83
°
γ angle
83.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er2Sc5
Y
6.00 · 30.0%
Er
4.00 · 20.0%
Sc
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-119.8411
eV
Raw total energy
-119.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
38.8255
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_336_spg2

Decomposition

YEr5 Y5Er Sc

Computed at

2024-06-01 18:38:57.930470

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: agm012780988).

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 agm012780988
data_agm012780988
_cell_length_a     8.07399
_cell_length_b     8.07643
_cell_length_c     9.18051
_cell_angle_alpha  75.90306
_cell_angle_beta   75.83275
_cell_angle_gamma  83.82722
_cell_volume       562.23277
_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 0.74618 0.99312 0.19977 1.00000
  Y2 Y 0.25382 0.00688 0.80023 1.00000
  Y3 Y 0.45891 0.21749 0.99710 1.00000
  Y4 Y 0.54109 0.78251 0.00290 1.00000
  Y5 Y 0.85724 0.60214 0.39859 1.00000
  Y6 Y 0.14276 0.39786 0.60141 1.00000
  Er1 Er 0.03461 0.29320 0.00686 1.00000
  Er2 Er 0.96539 0.70680 0.99314 1.00000
  Er3 Er 0.64459 0.88936 0.60251 1.00000
  Er4 Er 0.35541 0.11064 0.39749 1.00000
  Sc1 Sc 0.75740 0.50475 0.80032 1.00000
  Sc2 Sc 0.24260 0.49525 0.19968 1.00000
  Sc3 Sc 0.94272 0.18838 0.40166 1.00000
  Sc4 Sc 0.43630 0.69038 0.40193 1.00000
  Sc5 Sc 0.05728 0.81162 0.59834 1.00000
  Sc6 Sc 0.56370 0.30962 0.59807 1.00000
  Sc7 Sc 0.15929 0.90188 0.20869 1.00000
  Sc8 Sc 0.84071 0.09812 0.79131 1.00000
  Sc9 Sc 0.65258 0.40952 0.20631 1.00000
  Sc10 Sc 0.34742 0.59048 0.79369 1.00000
Get direct link