Navigation

HEAS Data Platform · Materials Science Database

La5Sc

Alexandria ALEX

Alex-ID: agm003197840 · Space group: Amm2 (#38)

Basic Information

Formula
La5Sc
Alex-ID
agm003197840
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
208.70
ų
Cell a
3.7011
Å
Cell b
9.7367
Å
Cell c
5.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sc
La
5.00 · 83.3%
Sc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-30.6001
eV
Raw total energy
-30.6001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
11.2996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

Sc La

Computed at

2023-03-26 18:45:36.016423

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: agm003197840).

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 agm003197840
data_agm003197840
_cell_length_a     3.70106
_cell_length_b     9.73667
_cell_length_c     5.89902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.95616
_cell_volume       208.70263
_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 0.99648 0.99297 0.00000 1.00000
  La2 La 0.66644 0.33287 0.00000 1.00000
  La3 La 0.33715 0.67430 0.00000 1.00000
  La4 La 0.54902 0.09804 0.50000 1.00000
  La5 La 0.22812 0.45625 0.50000 1.00000
  Sc1 Sc 0.88946 0.77891 0.50000 1.00000
Get direct link