Navigation

HEAS Data Platform · Materials Science Database

LaSc2

Alexandria ALEX

Alex-ID: agm005432299 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaSc2
Alex-ID
agm005432299
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
183.57
ų
Cell a
10.9910
Å
Cell b
10.9910
Å
Cell c
10.9910
Å
α angle
158.16
°
β angle
158.16
°
γ angle
31.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSc2
La
2.00 · 33.3%
Sc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4578
eV/atom
Formation energy
0.4578
eV/atom
Corrected total energy
-32.4343
eV
Raw total energy
-32.4343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
16.2091
Total magnetisation
0.1079
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Sc La

Computed at

2023-03-22 22:41:27.610099

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: agm005432299).

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 agm005432299
data_agm005432299
_cell_length_a     10.99096
_cell_length_b     10.99096
_cell_length_c     10.99096
_cell_angle_alpha  158.16307
_cell_angle_beta   158.16307
_cell_angle_gamma  31.07499
_cell_volume       183.57459
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.32471 0.82471 0.50000 1.00000
  Sc2 Sc 0.17529 0.67529 0.50000 1.00000
  Sc3 Sc 0.57471 0.57471 0.00000 1.00000
  Sc4 Sc 0.42529 0.42529 0.00000 1.00000
Get direct link