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Y4Er3Sc2

Alexandria ALEX

Alex-ID: agm003336729 · Space group: Cccm (#66)

Basic Information

Formula
Y4Er3Sc2
Alex-ID
agm003336729
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
539.04
ų
Cell a
6.8778
Å
Cell b
9.5063
Å
Cell c
9.5063
Å
α angle
60.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Er3Sc2
Y
8.00 · 44.4%
Er
6.00 · 33.3%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-103.1905
eV
Raw total energy
-103.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.5987
Total magnetisation
-0.0047
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

YEr5 Y5Er Sc

Computed at

2022-01-30 04:35:30.868215

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: agm003336729).

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 agm003336729
data_agm003336729
_cell_length_a     6.87779
_cell_length_b     9.50625
_cell_length_c     9.50628
_cell_angle_alpha  60.14186
_cell_angle_beta   90.00191
_cell_angle_gamma  90.00190
_cell_volume       539.03715
_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 0.49996 0.82154 0.15885 1.00000
  Y2 Y 0.00004 0.84118 0.17847 1.00000
  Y3 Y 0.50004 0.17846 0.84115 1.00000
  Y4 Y 0.99996 0.15882 0.82153 1.00000
  Y5 Y 0.00022 0.18602 0.46948 1.00000
  Y6 Y 0.49978 0.53054 0.81394 1.00000
  Y7 Y 0.99978 0.81398 0.53052 1.00000
  Y8 Y 0.50022 0.46946 0.18606 1.00000
  Er1 Er 0.74992 0.16714 0.16745 1.00000
  Er2 Er 0.74995 0.83262 0.83279 1.00000
  Er3 Er 0.25008 0.83286 0.83255 1.00000
  Er4 Er 0.25005 0.16738 0.16721 1.00000
  Er5 Er 0.25008 0.49997 0.50003 1.00000
  Er6 Er 0.74992 0.50003 0.49997 1.00000
  Sc1 Sc 0.50030 0.14581 0.52688 1.00000
  Sc2 Sc 0.99970 0.47311 0.85416 1.00000
  Sc3 Sc 0.49970 0.85419 0.47312 1.00000
  Sc4 Sc 0.00030 0.52689 0.14584 1.00000
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