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SmTi3Al2

Alexandria ALEX

Alex-ID: agm071866449 · Space group: P6/mmm (#191)

Basic Information

Formula
SmTi3Al2
Alex-ID
agm071866449
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
124.48
ų
Cell a
5.6242
Å
Cell b
5.6242
Å
Cell c
4.5440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTi3Al2
Sm
1.00 · 16.7%
Ti
3.00 · 50.0%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-36.3226
eV
Raw total energy
-36.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
8.3178
Total magnetisation
2.5809
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ti3Al SmAl

Computed at

2024-09-13 13:55:53.841432

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: agm071866449).

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 agm071866449
data_agm071866449
_cell_length_a     5.62418
_cell_length_b     5.62418
_cell_length_c     4.54396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       124.47531
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Al2 Al 0.33333 0.66667 0.00000 1.00000
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