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La4Y5Sc2

Alexandria ALEX

Alex-ID: agm005653933 · Space group: C2/m (#12)

Basic Information

Formula
La4Y5Sc2
Alex-ID
agm005653933
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.42
ų
Cell a
5.4735
Å
Cell b
7.0902
Å
Cell c
9.7298
Å
α angle
84.31
°
β angle
106.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Y5Sc2
La
4.00 · 36.4%
Y
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
0.0711
eV/atom
Corrected total energy
-63.9058
eV
Raw total energy
-63.9058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_343_spg12

Decomposition

La7Y LaY2 Sc

Computed at

2023-06-22 14:57:20.142756

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: agm005653933).

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 agm005653933
data_agm005653933
_cell_length_a     5.47355
_cell_length_b     7.09023
_cell_length_c     9.72981
_cell_angle_alpha  84.31040
_cell_angle_beta   106.33625
_cell_angle_gamma  90.00019
_cell_volume       360.41784
_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
  La1 La 0.31852 0.87762 0.63704 1.00000
  La2 La 0.94095 0.69936 0.88190 1.00000
  La3 La 0.68148 0.12238 0.36296 1.00000
  La4 La 0.05905 0.30064 0.11810 1.00000
  Y1 Y 0.75011 0.63193 0.50022 1.00000
  Y2 Y 0.24989 0.36807 0.49978 1.00000
  Y3 Y 0.87060 0.19808 0.74121 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.12940 0.80192 0.25879 1.00000
  Sc1 Sc 0.42408 0.43545 0.84817 1.00000
  Sc2 Sc 0.57592 0.56455 0.15183 1.00000
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