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Y8Er5Sc

Alexandria ALEX

Alex-ID: agm006098705 · Space group: C2 (#5)

Basic Information

Formula
Y8Er5Sc
Alex-ID
agm006098705
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
450.58
ų
Cell a
8.6545
Å
Cell b
8.8893
Å
Cell c
8.6544
Å
α angle
122.82
°
β angle
123.01
°
γ angle
84.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Er5Sc
Y
8.00 · 57.1%
Er
5.00 · 35.7%
Sc
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.1979
eV/atom
Corrected total energy
-78.0798
eV
Raw total energy
-78.0798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
23.0297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_127_spg5

Decomposition

YEr5 Y5Er Sc

Computed at

2023-08-11 10:29:34.419813

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: agm006098705).

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 agm006098705
data_agm006098705
_cell_length_a     8.65452
_cell_length_b     8.88926
_cell_length_c     8.65440
_cell_angle_alpha  122.81950
_cell_angle_beta   123.01449
_cell_angle_gamma  84.32644
_cell_volume       450.58330
_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 0.06660 0.57885 0.01506 1.00000
  Y2 Y 0.95408 0.07320 0.64544 1.00000
  Y3 Y 0.78131 0.29581 0.40491 1.00000
  Y4 Y 0.67907 0.67702 0.09965 1.00000
  Y5 Y 0.42263 0.32299 0.00204 1.00000
  Y6 Y 0.57225 0.92678 0.88090 1.00000
  Y7 Y 0.43623 0.42114 0.48775 1.00000
  Y8 Y 0.10911 0.70421 0.48552 1.00000
  Er1 Er 0.89320 0.26932 0.06224 1.00000
  Er2 Er 0.06058 0.03441 0.30126 1.00000
  Er3 Er 0.79291 0.73070 0.62389 1.00000
  Er4 Er 0.49560 0.99999 0.49561 1.00000
  Er5 Er 0.26684 0.96558 0.02615 1.00000
  Sc1 Sc 0.21960 0.49998 0.71958 1.00000
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