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Y5Er5Sc2

Alexandria ALEX

Alex-ID: agm005663017 · Space group: P-1 (#2)

Basic Information

Formula
Y5Er5Sc2
Alex-ID
agm005663017
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.86
ų
Cell a
6.0432
Å
Cell b
8.5599
Å
Cell c
8.5617
Å
α angle
109.45
°
β angle
89.89
°
γ angle
61.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Er5Sc2
Y
5.00 · 41.7%
Er
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-67.2798
eV
Raw total energy
-67.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
19.6428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_137_spg2

Decomposition

YEr5 Y5Er Sc

Computed at

2023-06-19 07:30:18.452498

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: agm005663017).

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 agm005663017
data_agm005663017
_cell_length_a     6.04322
_cell_length_b     8.55995
_cell_length_c     8.56175
_cell_angle_alpha  109.44578
_cell_angle_beta   89.88657
_cell_angle_gamma  61.95854
_cell_volume       361.86002
_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 0.66425 0.25220 0.41742 1.00000
  Y2 Y 0.99555 0.25686 0.75406 1.00000
  Y3 Y 0.00445 0.74314 0.24594 1.00000
  Y4 Y 0.33575 0.74780 0.58258 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.66754 0.74739 0.91705 1.00000
  Er3 Er 0.33765 0.99638 0.33109 1.00000
  Er4 Er 0.66235 0.00362 0.66891 1.00000
  Er5 Er 0.33246 0.25261 0.08295 1.00000
  Sc1 Sc 0.33590 0.50008 0.83577 1.00000
  Sc2 Sc 0.66410 0.49992 0.16423 1.00000
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