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La(Y3Sc)2

Alexandria ALEX

Alex-ID: agm005679237 · Space group: C2/c (#15)

Basic Information

Formula
La(Y3Sc)2
Alex-ID
agm005679237
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
564.26
ų
Cell a
6.4549
Å
Cell b
9.5088
Å
Cell c
9.5088
Å
α angle
99.49
°
β angle
97.35
°
γ angle
97.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Y3Sc)2
La
2.00 · 11.1%
Y
12.00 · 66.7%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
0.1028
eV/atom
Corrected total energy
-110.8867
eV
Raw total energy
-110.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
29.0019
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_2787_spg15

Decomposition

LaY2 Y Sc

Computed at

2023-07-09 08:52:31.915323

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: agm005679237).

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 agm005679237
data_agm005679237
_cell_length_a     6.45488
_cell_length_b     9.50881
_cell_length_c     9.50881
_cell_angle_alpha  99.49090
_cell_angle_beta   97.34668
_cell_angle_gamma  97.34669
_cell_volume       564.26158
_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 0.25000 0.90405 0.09595 1.00000
  La2 La 0.75000 0.09595 0.90405 1.00000
  Y1 Y 0.51829 0.35892 0.73717 1.00000
  Y2 Y 0.98171 0.26283 0.64108 1.00000
  Y3 Y 0.48171 0.64108 0.26283 1.00000
  Y4 Y 0.01829 0.73717 0.35892 1.00000
  Y5 Y 0.69032 0.91413 0.55965 1.00000
  Y6 Y 0.80968 0.44035 0.08587 1.00000
  Y7 Y 0.30968 0.08587 0.44035 1.00000
  Y8 Y 0.19032 0.55965 0.91413 1.00000
  Y9 Y 0.30469 0.25884 0.06013 1.00000
  Y10 Y 0.19531 0.93987 0.74116 1.00000
  Y11 Y 0.69531 0.74116 0.93987 1.00000
  Y12 Y 0.80469 0.06013 0.25884 1.00000
  Sc1 Sc 0.13510 0.39063 0.36379 1.00000
  Sc2 Sc 0.36490 0.63621 0.60937 1.00000
  Sc3 Sc 0.86490 0.60937 0.63621 1.00000
  Sc4 Sc 0.63510 0.36379 0.39063 1.00000
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