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La4Sm3Sc2

Alexandria ALEX

Alex-ID: agm005667786 · Space group: C2/m (#12)

Basic Information

Formula
La4Sm3Sc2
Alex-ID
agm005667786
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.84
ų
Cell a
3.6643
Å
Cell b
6.7115
Å
Cell c
14.4920
Å
α angle
63.53
°
β angle
90.00
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sm3Sc2
La
4.00 · 44.4%
Sm
3.00 · 33.3%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
0.0986
eV/atom
Corrected total energy
-45.6563
eV
Raw total energy
-45.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_784_spg12

Decomposition

La4SmSc Sm Sc

Computed at

2023-06-28 04:22:42.895231

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: agm005667786).

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 agm005667786
data_agm005667786
_cell_length_a     3.66429
_cell_length_b     6.71153
_cell_length_c     14.49199
_cell_angle_alpha  63.52959
_cell_angle_beta   90.00000
_cell_angle_gamma  105.84193
_cell_volume       303.84111
_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 0.65289 0.30578 0.12716 1.00000
  La2 La 0.11025 0.22050 0.61476 1.00000
  La3 La 0.88975 0.77950 0.38524 1.00000
  La4 La 0.34711 0.69422 0.87284 1.00000
  Sm1 Sm 0.37788 0.75577 0.61438 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.62212 0.24423 0.38562 1.00000
  Sc1 Sc 0.33818 0.67637 0.20704 1.00000
  Sc2 Sc 0.66182 0.32363 0.79296 1.00000
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