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SmTe2

Alexandria ALEX

Alex-ID: agm002390243 · Space group: P-1 (#2)

Basic Information

Formula
SmTe2
Alex-ID
agm002390243
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
333.15
ų
Cell a
4.4387
Å
Cell b
8.8275
Å
Cell c
8.5288
Å
α angle
86.66
°
β angle
87.33
°
γ angle
91.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTe2
Te
6.00 · 66.7%
Sm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-1.0557
eV/atom
Corrected total energy
-42.5216
eV
Raw total energy
-42.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_858_spg12

Decomposition

Sm2Te5 Sm5Te9

Computed at

2019-07-14 09:19:15

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: agm002390243).

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 agm002390243
data_agm002390243
_cell_length_a     4.43871
_cell_length_b     8.82746
_cell_length_c     8.52884
_cell_angle_alpha  86.66214
_cell_angle_beta   87.33057
_cell_angle_gamma  91.27979
_cell_volume       333.14778
_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
  Te1 Te 0.49678 0.74379 0.00310 1.00000
  Te2 Te 0.50830 0.25312 0.99499 1.00000
  Te3 Te 0.82226 0.41094 0.67835 1.00000
  Te4 Te 0.83658 0.92181 0.65760 1.00000
  Te5 Te 0.16651 0.07537 0.34202 1.00000
  Te6 Te 0.18112 0.58646 0.31961 1.00000
  Sm1 Sm 0.32867 0.66587 0.66126 1.00000
  Sm2 Sm 0.67451 0.33138 0.33674 1.00000
  Sm3 Sm 0.00257 0.99849 0.99984 1.00000
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