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La3Sm6Sc

Alexandria ALEX

Alex-ID: agm005995998 · Space group: C2/m (#12)

Basic Information

Formula
La3Sm6Sc
Alex-ID
agm005995998
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.31
ų
Cell a
8.3947
Å
Cell b
9.1123
Å
Cell c
6.2917
Å
α angle
97.94
°
β angle
131.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm6Sc
La
3.00 · 30.0%
Sm
6.00 · 60.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2925
eV/atom
Formation energy
0.2615
eV/atom
Corrected total energy
-46.8395
eV
Raw total energy
-46.8395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
14.7776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_636_spg12

Decomposition

La4SmSc Sm Sc

Computed at

2023-09-21 15:40:44

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: agm005995998).

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 agm005995998
data_agm005995998
_cell_length_a     8.39468
_cell_length_b     9.11228
_cell_length_c     6.29167
_cell_angle_alpha  97.93657
_cell_angle_beta   131.84571
_cell_angle_gamma  90.00000
_cell_volume       352.31352
_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 0.77952 0.24508 0.55903 1.00000
  La2 La 0.22048 0.75492 0.44097 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.30709 0.35976 0.24120 1.00000
  Sm2 Sm 0.06589 0.64024 0.75880 1.00000
  Sm3 Sm 0.69291 0.64024 0.75880 1.00000
  Sm4 Sm 0.93411 0.35976 0.24120 1.00000
  Sm5 Sm 0.38454 0.13736 0.76907 1.00000
  Sm6 Sm 0.61546 0.86264 0.23093 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
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