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Sm6AlTc2

Alexandria ALEX

Alex-ID: agm005807991 · Space group: Immm (#71)

Basic Information

Formula
Sm6AlTc2
Alex-ID
agm005807991
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
490.00
ų
Cell a
8.6198
Å
Cell b
8.6198
Å
Cell c
8.6198
Å
α angle
104.27
°
β angle
112.41
°
γ angle
111.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6AlTc2
Sm
12.00 · 66.7%
Al
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0954
eV/atom
Corrected total energy
-107.3553
eV
Raw total energy
-107.3553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
16.0665
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

SmAlTc Sm2AlTc3 Sm

Computed at

2023-07-06 11:19:42.217684

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: agm005807991).

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 agm005807991
data_agm005807991
_cell_length_a     8.61978
_cell_length_b     8.61978
_cell_length_c     8.61978
_cell_angle_alpha  104.27095
_cell_angle_beta   112.41033
_cell_angle_gamma  111.85478
_cell_volume       490.00062
_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 0.53746 0.72327 0.81420 1.00000
  Sm2 Sm 0.46254 0.27673 0.18580 1.00000
  Sm3 Sm 0.09093 0.27673 0.81419 1.00000
  Sm4 Sm 0.90907 0.72327 0.18581 1.00000
  Sm5 Sm 0.80203 0.75437 0.55640 1.00000
  Sm6 Sm 0.19797 0.24563 0.44360 1.00000
  Sm7 Sm 0.19797 0.75437 0.95233 1.00000
  Sm8 Sm 0.80203 0.24563 0.04767 1.00000
  Sm9 Sm 0.68814 0.35774 0.66960 1.00000
  Sm10 Sm 0.31186 0.64226 0.33040 1.00000
  Sm11 Sm 0.31186 0.98145 0.66960 1.00000
  Sm12 Sm 0.68814 0.01855 0.33040 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38767 0.88767 1.00000
  Tc2 Tc 0.50000 0.61233 0.11233 1.00000
  Tc3 Tc 0.68572 1.00000 0.68572 1.00000
  Tc4 Tc 0.31428 0.00000 0.31428 1.00000
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