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Sm4ScAl2

Alexandria ALEX

Alex-ID: agm006016754 · Space group: R-3m (#166)

Basic Information

Formula
Sm4ScAl2
Alex-ID
agm006016754
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.03
ų
Cell a
5.2178
Å
Cell b
5.2178
Å
Cell c
8.8035
Å
α angle
72.76
°
β angle
72.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ScAl2
Sc
1.00 · 14.3%
Al
2.00 · 28.6%
Sm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-33.8010
eV
Raw total energy
-33.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1502
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Sm2ScAl3 Sc2Al Sm

Computed at

2023-08-28 23:07:16

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: agm006016754).

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 agm006016754
data_agm006016754
_cell_length_a     5.21777
_cell_length_b     5.21777
_cell_length_c     8.80347
_cell_angle_alpha  72.76167
_cell_angle_beta   72.76167
_cell_angle_gamma  59.99999
_cell_volume       195.03420
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.73470 0.73470 0.79589 1.00000
  Al2 Al 0.26530 0.26530 0.20411 1.00000
  Sm1 Sm 0.86449 0.86449 0.40652 1.00000
  Sm2 Sm 0.13551 0.13551 0.59348 1.00000
  Sm3 Sm 0.60590 0.60590 0.18230 1.00000
  Sm4 Sm 0.39410 0.39410 0.81770 1.00000
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