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LaSc2Sn

Alexandria ALEX

Alex-ID: agm003637366 · Space group: Cmcm (#63)

Basic Information

Formula
LaSc2Sn
Alex-ID
agm003637366
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.76
ų
Cell a
4.2711
Å
Cell b
6.4130
Å
Cell c
8.7802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSc2Sn
La
2.00 · 25.0%
Sc
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.3740
eV/atom
Corrected total energy
-46.1787
eV
Raw total energy
-46.1787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.4934
Total magnetisation
2.7535
μB

Additional Information

Prototype ID

ABC2_987_spg63

Decomposition

LaScSn Sc

Computed at

2022-04-15 01:00:34.026473

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: agm003637366).

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 agm003637366
data_agm003637366
_cell_length_a     4.27106
_cell_length_b     6.41296
_cell_length_c     8.78022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45362
_cell_volume       226.76226
_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 0.55275 0.10540 0.75000 1.00000
  La2 La 0.44725 0.89460 0.25000 1.00000
  Sc1 Sc 0.14000 0.27999 0.45005 1.00000
  Sc2 Sc 0.86000 0.72001 0.54995 1.00000
  Sc3 Sc 0.14000 0.27999 0.04995 1.00000
  Sc4 Sc 0.86000 0.72001 0.95005 1.00000
  Sn1 Sn 0.73475 0.46942 0.25000 1.00000
  Sn2 Sn 0.26525 0.53058 0.75000 1.00000
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