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Y3ErSc2

Alexandria ALEX

Alex-ID: agm005665255 · Space group: Cmcm (#63)

Basic Information

Formula
Y3ErSc2
Alex-ID
agm005665255
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
379.67
ų
Cell a
5.4329
Å
Cell b
8.6846
Å
Cell c
8.6846
Å
α angle
112.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErSc2
Y
6.00 · 50.0%
Er
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3009
eV/atom
Formation energy
0.2967
eV/atom
Corrected total energy
-69.6699
eV
Raw total energy
-69.6699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
23.4473
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C3_990_spg63

Decomposition

YEr5 Y5Er Sc

Computed at

2023-08-24 18:49:29.477365

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: agm005665255).

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 agm005665255
data_agm005665255
_cell_length_a     5.43290
_cell_length_b     8.68464
_cell_length_c     8.68464
_cell_angle_alpha  112.09791
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       379.66510
_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 0.99299 0.88754 0.37672 1.00000
  Y2 Y 0.49299 0.62328 0.11246 1.00000
  Y3 Y 0.99299 0.37672 0.88754 1.00000
  Y4 Y 0.49299 0.11246 0.62328 1.00000
  Y5 Y 0.49301 0.90471 0.90471 1.00000
  Y6 Y 0.99301 0.09529 0.09529 1.00000
  Er1 Er 0.99301 0.71765 0.71765 1.00000
  Er2 Er 0.49301 0.28235 0.28235 1.00000
  Sc1 Sc 0.49300 0.69972 0.48976 1.00000
  Sc2 Sc 0.99300 0.51024 0.30028 1.00000
  Sc3 Sc 0.49300 0.48976 0.69972 1.00000
  Sc4 Sc 0.99300 0.30028 0.51024 1.00000
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