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Sm6AlTe3As2

Alexandria ALEX

Alex-ID: agm004613360 · Space group: C2/m (#12)

Basic Information

Formula
Sm6AlTe3As2
Alex-ID
agm004613360
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.19
ų
Cell a
4.2730
Å
Cell b
8.8765
Å
Cell c
9.8024
Å
α angle
104.21
°
β angle
102.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6AlTe3As2
Sm
6.00 · 50.0%
Al
1.00 · 8.3%
Te
3.00 · 25.0%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-1.2823
eV/atom
Corrected total energy
-66.1986
eV
Raw total energy
-66.1986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm2TeAs Sm2AlTe

Computed at

2022-06-26 06:29:17.177026

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: agm004613360).

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 agm004613360
data_agm004613360
_cell_length_a     4.27295
_cell_length_b     8.87654
_cell_length_c     9.80239
_cell_angle_alpha  104.20887
_cell_angle_beta   102.58893
_cell_angle_gamma  90.00000
_cell_volume       351.19298
_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 0.33707 0.90043 0.67414 1.00000
  Sm2 Sm 0.67336 0.56678 0.34671 1.00000
  Sm3 Sm 0.66293 0.09957 0.32586 1.00000
  Sm4 Sm 0.00575 0.24403 0.01150 1.00000
  Sm5 Sm 0.99425 0.75597 0.98850 1.00000
  Sm6 Sm 0.32664 0.43322 0.65329 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83296 0.16888 0.66591 1.00000
  Te3 Te 0.16704 0.83112 0.33409 1.00000
  As1 As 0.83240 0.66496 0.66481 1.00000
  As2 As 0.16760 0.33504 0.33519 1.00000
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