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Y2Er2Sc5

Alexandria ALEX

Alex-ID: agm005567982 · Space group: P1 (#1)

Basic Information

Formula
Y2Er2Sc5
Alex-ID
agm005567982
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
500.23
ų
Cell a
8.3044
Å
Cell b
8.6591
Å
Cell c
11.0504
Å
α angle
132.03
°
β angle
116.57
°
γ angle
85.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2Sc5
Y
4.00 · 22.2%
Er
4.00 · 22.2%
Sc
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
0.0879
eV/atom
Corrected total energy
-105.8374
eV
Raw total energy
-105.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
30.7311
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

A2B2C5_884_spg1

Decomposition

YEr5 Y5Er Sc

Computed at

2023-06-03 21:16:15.251618

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: agm005567982).

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 agm005567982
data_agm005567982
_cell_length_a     8.30436
_cell_length_b     8.65914
_cell_length_c     11.05040
_cell_angle_alpha  132.02994
_cell_angle_beta   116.56872
_cell_angle_gamma  84.99911
_cell_volume       500.23332
_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 0.53800 0.05756 0.23225 1.00000
  Y2 Y 0.37623 0.75686 0.74254 1.00000
  Y3 Y 0.93223 0.63413 0.24425 1.00000
  Y4 Y 0.76602 0.32515 0.75969 1.00000
  Er1 Er 0.82467 0.07670 0.92349 1.00000
  Er2 Er 0.43528 0.50541 0.90249 1.00000
  Er3 Er 0.26954 0.20039 0.42283 1.00000
  Er4 Er 0.66669 0.77329 0.43818 1.00000
  Sc1 Sc 0.10949 0.08513 0.79387 1.00000
  Sc2 Sc 0.21762 0.65140 0.12636 1.00000
  Sc3 Sc 0.53569 0.28315 0.06385 1.00000
  Sc4 Sc 0.82812 0.85968 0.07100 1.00000
  Sc5 Sc 0.28074 0.40554 0.25788 1.00000
  Sc6 Sc 0.09133 0.74771 0.87272 1.00000
  Sc7 Sc 0.92041 0.42502 0.40688 1.00000
  Sc8 Sc 0.66575 0.55364 0.60348 1.00000
  Sc9 Sc 0.99248 0.18340 0.54247 1.00000
  Sc10 Sc 0.37772 0.97584 0.59578 1.00000
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