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SmAl9Tc2

Alexandria ALEX

Alex-ID: agm044119239 · Space group: P6/mmm (#191)

Basic Information

Formula
SmAl9Tc2
Alex-ID
agm044119239
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
212.10
ų
Cell a
8.6310
Å
Cell b
8.6310
Å
Cell c
3.2876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl9Tc2
Sm
1.00 · 8.3%
Al
9.00 · 75.0%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.3318
eV/atom
Corrected total energy
-63.1466
eV
Raw total energy
-63.1466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Sm(Al5Tc)2 SmAl2 Al2Tc

Computed at

2025-05-18 10:36:41

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: agm044119239).

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 agm044119239
data_agm044119239
_cell_length_a     8.63100
_cell_length_b     8.63100
_cell_length_c     3.28764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.09817
_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
  Al1 Al 0.80640 0.61279 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.38721 0.19360 0.50000 1.00000
  Al5 Al 0.19360 0.38721 0.50000 1.00000
  Al6 Al 0.19360 0.80640 0.50000 1.00000
  Al7 Al 0.61279 0.80640 0.50000 1.00000
  Al8 Al 0.00000 0.50000 0.00000 1.00000
  Al9 Al 0.80640 0.19360 0.50000 1.00000
  Tc1 Tc 0.66667 0.33333 0.00000 1.00000
  Tc2 Tc 0.33333 0.66667 0.00000 1.00000
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