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Y3(ErSc2)2

Alexandria ALEX

Alex-ID: agm003336731 · Space group: C2/c (#15)

Basic Information

Formula
Y3(ErSc2)2
Alex-ID
agm003336731
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
510.40
ų
Cell a
5.8445
Å
Cell b
10.8766
Å
Cell c
10.8766
Å
α angle
61.07
°
β angle
62.44
°
γ angle
62.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ErSc2)2
Y
6.00 · 33.3%
Er
4.00 · 22.2%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.1187
eV/atom
Corrected total energy
-105.5451
eV
Raw total energy
-105.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1953
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_573_spg15

Decomposition

YEr5 Y5Er Sc

Computed at

2022-01-30 04:51:02.455658

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: agm003336731).

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 agm003336731
data_agm003336731
_cell_length_a     5.84445
_cell_length_b     10.87664
_cell_length_c     10.87664
_cell_angle_alpha  61.06815
_cell_angle_beta   62.43975
_cell_angle_gamma  62.43975
_cell_volume       510.39871
_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 0.78992 0.06544 0.25873 1.00000
  Y2 Y 0.71008 0.74127 0.93456 1.00000
  Y3 Y 0.21008 0.93456 0.74127 1.00000
  Y4 Y 0.28992 0.25873 0.06544 1.00000
  Y5 Y 0.25000 0.60308 0.39692 1.00000
  Y6 Y 0.75000 0.39692 0.60308 1.00000
  Er1 Er 0.44200 0.23162 0.51209 1.00000
  Er2 Er 0.05800 0.48791 0.76838 1.00000
  Er3 Er 0.55800 0.76838 0.48791 1.00000
  Er4 Er 0.94200 0.51209 0.23162 1.00000
  Sc1 Sc 0.43811 0.90352 0.18042 1.00000
  Sc2 Sc 0.06189 0.81958 0.09648 1.00000
  Sc3 Sc 0.56189 0.09648 0.81958 1.00000
  Sc4 Sc 0.93811 0.18042 0.90352 1.00000
  Sc5 Sc 0.09739 0.13660 0.42098 1.00000
  Sc6 Sc 0.40261 0.57902 0.86340 1.00000
  Sc7 Sc 0.90261 0.86340 0.57902 1.00000
  Sc8 Sc 0.59739 0.42098 0.13660 1.00000
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