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Y2Er3Sc2

Alexandria ALEX

Alex-ID: agm003306281 · Space group: P2_1/c (#14)

Basic Information

Formula
Y2Er3Sc2
Alex-ID
agm003306281
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
417.74
ų
Cell a
6.3980
Å
Cell b
10.4532
Å
Cell c
6.2531
Å
α angle
90.00
°
β angle
87.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er3Sc2
Y
4.00 · 28.6%
Er
6.00 · 42.9%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
0.2249
eV/atom
Corrected total energy
-75.4070
eV
Raw total energy
-75.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
22.4682
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_281_spg14

Decomposition

YEr5 Y5Er Sc

Computed at

2022-02-03 23:25:23.261505

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: agm003306281).

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 agm003306281
data_agm003306281
_cell_length_a     6.39796
_cell_length_b     10.45317
_cell_length_c     6.25314
_cell_angle_alpha  90.00000
_cell_angle_beta   87.29018
_cell_angle_gamma  90.00000
_cell_volume       417.73603
_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 0.74802 0.73992 0.85769 1.00000
  Y2 Y 0.24802 0.76008 0.85769 1.00000
  Y3 Y 0.75198 0.23992 0.14231 1.00000
  Y4 Y 0.25198 0.26008 0.14231 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.53040 0.05760 0.74364 1.00000
  Er4 Er 0.96960 0.55760 0.25636 1.00000
  Er5 Er 0.03040 0.44240 0.74364 1.00000
  Er6 Er 0.46960 0.94240 0.25636 1.00000
  Sc1 Sc 0.53224 0.35549 0.55538 1.00000
  Sc2 Sc 0.96776 0.85549 0.44462 1.00000
  Sc3 Sc 0.03224 0.14451 0.55538 1.00000
  Sc4 Sc 0.46776 0.64451 0.44462 1.00000
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