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Y3Sc4

Alexandria ALEX

Alex-ID: agm005533736 · Space group: C2/m (#12)

Basic Information

Formula
Y3Sc4
Alex-ID
agm005533736
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.86
ų
Cell a
4.8411
Å
Cell b
7.6338
Å
Cell c
5.8340
Å
α angle
97.99
°
β angle
114.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Sc4
Y
3.00 · 42.9%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-44.2758
eV
Raw total energy
-44.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_19_spg8

Decomposition

Sc Y

Computed at

2023-05-27 21:36:35.621749

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: agm005533736).

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 agm005533736
data_agm005533736
_cell_length_a     4.84106
_cell_length_b     7.63381
_cell_length_c     5.83401
_cell_angle_alpha  97.99458
_cell_angle_beta   114.51306
_cell_angle_gamma  89.99997
_cell_volume       193.86209
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.57549 0.71581 0.15097 1.00000
  Y3 Y 0.42451 0.28419 0.84903 1.00000
  Sc1 Sc 0.85555 0.56560 0.71111 1.00000
  Sc2 Sc 0.14445 0.43440 0.28889 1.00000
  Sc3 Sc 0.71320 0.14879 0.42640 1.00000
  Sc4 Sc 0.28680 0.85121 0.57360 1.00000
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