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YEr3Sc2

Alexandria ALEX

Alex-ID: agm005599400 · Space group: Cmcm (#63)

Basic Information

Formula
YEr3Sc2
Alex-ID
agm005599400
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.11
ų
Cell a
5.4171
Å
Cell b
8.5936
Å
Cell c
8.5936
Å
α angle
111.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3Sc2
Y
2.00 · 16.7%
Er
6.00 · 50.0%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3089
eV/atom
Formation energy
0.3049
eV/atom
Corrected total energy
-61.9711
eV
Raw total energy
-61.9711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
22.4288
Total magnetisation
-0.0029
μB

Additional Information

Prototype ID

AB2C3_1045_spg63

Decomposition

YEr5 Y5Er Sc

Computed at

2023-08-24 18:44:46.815609

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: agm005599400).

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 agm005599400
data_agm005599400
_cell_length_a     5.41710
_cell_length_b     8.59364
_cell_length_c     8.59364
_cell_angle_alpha  111.54101
_cell_angle_beta   89.99979
_cell_angle_gamma  90.00020
_cell_volume       372.11431
_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 0.99302 0.72284 0.72284 1.00000
  Y2 Y 0.49302 0.27716 0.27716 1.00000
  Er1 Er 0.99298 0.88954 0.37370 1.00000
  Er2 Er 0.49298 0.62630 0.11046 1.00000
  Er3 Er 0.99298 0.37370 0.88954 1.00000
  Er4 Er 0.49298 0.11046 0.62630 1.00000
  Er5 Er 0.49303 0.90631 0.90631 1.00000
  Er6 Er 0.99303 0.09369 0.09369 1.00000
  Sc1 Sc 0.49300 0.70135 0.48728 1.00000
  Sc2 Sc 0.99300 0.51272 0.29865 1.00000
  Sc3 Sc 0.49300 0.48728 0.70135 1.00000
  Sc4 Sc 0.99300 0.29865 0.51272 1.00000
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