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YSc3

Alexandria ALEX

Alex-ID: agm003190881 · Space group: Imm2 (#44)

Basic Information

Formula
YSc3
Alex-ID
agm003190881
Elements
2
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
105.76
ų
Cell a
5.8672
Å
Cell b
6.2849
Å
Cell c
3.4071
Å
α angle
74.27
°
β angle
90.00
°
γ angle
117.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc3
Y
1.00 · 25.0%
Sc
3.00 · 75.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-25.3515
eV
Raw total energy
-25.3515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
7.6502
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB3_1_spg44

Decomposition

Sc Y

Computed at

2021-12-05 18:07:03

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: agm003190881).

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 agm003190881
data_agm003190881
_cell_length_a     5.86723
_cell_length_b     6.28489
_cell_length_c     3.40712
_cell_angle_alpha  74.27285
_cell_angle_beta   90.00000
_cell_angle_gamma  117.82505
_cell_volume       105.76314
_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 0.58863 0.50000 0.75000 1.00000
  Sc1 Sc 0.00260 0.01074 0.99463 1.00000
  Sc2 Sc 0.08357 0.50000 0.25000 1.00000
  Sc3 Sc 0.49186 0.98926 0.50537 1.00000
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