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Y2Er5Sc4

Alexandria ALEX

Alex-ID: agm003359632 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er5Sc4
Alex-ID
agm003359632
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.20
ų
Cell a
6.5529
Å
Cell b
6.7598
Å
Cell c
8.8902
Å
α angle
80.09
°
β angle
68.37
°
γ angle
61.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er5Sc4
Y
2.00 · 18.2%
Er
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1911
eV/atom
Corrected total energy
-58.9643
eV
Raw total energy
-58.9643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

YEr5 Y5Er Sc

Computed at

2022-02-05 15:35:17.914695

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: agm003359632).

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 agm003359632
data_agm003359632
_cell_length_a     6.55288
_cell_length_b     6.75980
_cell_length_c     8.89023
_cell_angle_alpha  80.08579
_cell_angle_beta   68.37416
_cell_angle_gamma  61.00753
_cell_volume       320.19706
_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 0.31683 0.61123 0.75510 1.00000
  Y2 Y 0.68317 0.38877 0.24490 1.00000
  Er1 Er 0.24241 0.14811 0.83131 1.00000
  Er2 Er 0.75759 0.85189 0.16869 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Er4 Er 0.77816 0.14811 0.83131 1.00000
  Er5 Er 0.22184 0.85189 0.16869 1.00000
  Sc1 Sc 0.28167 0.96572 0.47095 1.00000
  Sc2 Sc 0.71833 0.03428 0.52905 1.00000
  Sc3 Sc 0.73066 0.66715 0.87154 1.00000
  Sc4 Sc 0.26934 0.33285 0.12846 1.00000
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