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La3Y2Sc

Alexandria ALEX

Alex-ID: agm005689196 · Space group: Cmmm (#65)

Basic Information

Formula
La3Y2Sc
Alex-ID
agm005689196
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
402.53
ų
Cell a
10.1268
Å
Cell b
10.1268
Å
Cell c
10.1268
Å
α angle
146.45
°
β angle
135.03
°
γ angle
57.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y2Sc
La
6.00 · 50.0%
Y
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
0.0685
eV/atom
Corrected total energy
-67.2583
eV
Raw total energy
-67.2582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
19.3343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

La7Y LaY2 Sc

Computed at

2023-09-03 06:17:52.564298

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: agm005689196).

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 agm005689196
data_agm005689196
_cell_length_a     10.12682
_cell_length_b     10.12682
_cell_length_c     10.12682
_cell_angle_alpha  146.44580
_cell_angle_beta   135.02689
_cell_angle_gamma  57.26175
_cell_volume       402.53259
_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 0.50000 0.75000 1.00000
  La2 La 0.75000 0.50000 0.25000 1.00000
  La3 La 0.40239 0.15239 0.25000 1.00000
  La4 La 0.09761 0.84761 0.25000 1.00000
  La5 La 0.59761 0.84761 0.75000 1.00000
  La6 La 0.90239 0.15239 0.75000 1.00000
  Y1 Y 0.67488 0.67513 0.00025 1.00000
  Y2 Y 0.82512 0.32538 0.50025 1.00000
  Y3 Y 0.17488 0.67462 0.49975 1.00000
  Y4 Y 0.32512 0.32487 0.99975 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
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