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Sm5HoTe6

Alexandria ALEX

Alex-ID: agm003677049 · Space group: C2/m (#12)

Basic Information

Formula
Sm5HoTe6
Alex-ID
agm003677049
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.76
ų
Cell a
7.6522
Å
Cell b
7.6643
Å
Cell c
7.6779
Å
α angle
60.06
°
β angle
80.40
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5HoTe6
Sm
5.00 · 41.7%
Ho
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.3607
eV/atom
Corrected total energy
-63.3750
eV
Raw total energy
-63.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.5358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

SmHoTe2 SmTe

Computed at

2022-04-10 04:16:16.397689

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: agm003677049).

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 agm003677049
data_agm003677049
_cell_length_a     7.65225
_cell_length_b     7.66426
_cell_length_c     7.67787
_cell_angle_alpha  60.05864
_cell_angle_beta   80.39746
_cell_angle_gamma  70.47503
_cell_volume       367.76162
_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 0.50000 0.17328 0.65343 1.00000
  Sm2 Sm 0.00000 0.33217 0.33566 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.66783 0.66434 1.00000
  Sm5 Sm 0.50000 0.82672 0.34657 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75462 0.08211 0.32561 1.00000
  Te2 Te 0.24538 0.59228 0.32561 1.00000
  Te3 Te 0.25014 0.24302 0.00000 1.00000
  Te4 Te 0.74986 0.75698 1.00000 1.00000
  Te5 Te 0.75462 0.40772 0.67439 1.00000
  Te6 Te 0.24538 0.91789 0.67439 1.00000
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