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Y8ErSc3

Alexandria ALEX

Alex-ID: agm005996713 · Space group: Imm2 (#44)

Basic Information

Formula
Y8ErSc3
Alex-ID
agm005996713
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
364.94
ų
Cell a
8.2906
Å
Cell b
8.2906
Å
Cell c
10.7179
Å
α angle
130.26
°
β angle
49.74
°
γ angle
136.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8ErSc3
Y
8.00 · 66.7%
Er
1.00 · 8.3%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-75.0226
eV
Raw total energy
-75.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
23.4066
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Y15Er Y5Er Sc

Computed at

2023-09-12 17:40:19

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: agm005996713).

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 agm005996713
data_agm005996713
_cell_length_a     8.29064
_cell_length_b     8.29063
_cell_length_c     10.71787
_cell_angle_alpha  130.26051
_cell_angle_beta   49.73949
_cell_angle_gamma  136.36982
_cell_volume       364.93589
_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 0.83436 0.34014 0.58901 1.00000
  Y2 Y 0.83433 0.34041 0.91696 1.00000
  Y3 Y 0.74716 0.74731 0.66414 1.00000
  Y4 Y 0.74731 0.74716 0.33586 1.00000
  Y5 Y 0.24278 0.24286 0.16174 1.00000
  Y6 Y 0.24286 0.24278 0.83826 1.00000
  Y7 Y 0.34041 0.83433 0.08304 1.00000
  Y8 Y 0.34014 0.83436 0.41099 1.00000
  Er1 Er 0.25581 0.25581 0.50000 1.00000
  Sc1 Sc 0.83152 0.32821 0.24835 1.00000
  Sc2 Sc 0.75511 0.75511 0.00000 1.00000
  Sc3 Sc 0.32821 0.83152 0.75165 1.00000
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