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SmHo5Te6

Alexandria ALEX

Alex-ID: agm003677048 · Space group: C2/m (#12)

Basic Information

Formula
SmHo5Te6
Alex-ID
agm003677048
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.01
ų
Cell a
7.5252
Å
Cell b
7.5462
Å
Cell c
7.5464
Å
α angle
60.00
°
β angle
80.43
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo5Te6
Sm
1.00 · 8.3%
Ho
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-1.2692
eV/atom
Corrected total energy
-61.6969
eV
Raw total energy
-61.6969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
5.5191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

SmHoTe2 HoTe

Computed at

2022-04-10 04:17:41.785343

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: agm003677048).

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 agm003677048
data_agm003677048
_cell_length_a     7.52522
_cell_length_b     7.54620
_cell_length_c     7.54638
_cell_angle_alpha  60.00079
_cell_angle_beta   80.43054
_cell_angle_gamma  70.57975
_cell_volume       350.01041
_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
  Ho1 Ho 0.50000 0.15761 0.68478 1.00000
  Ho2 Ho 0.00000 0.33388 0.33225 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.66612 0.66775 1.00000
  Ho5 Ho 0.50000 0.84239 0.31522 1.00000
  Te1 Te 0.74412 0.08473 0.34199 1.00000
  Te2 Te 0.25588 0.57328 0.34199 1.00000
  Te3 Te 0.24777 0.25863 0.00000 1.00000
  Te4 Te 0.75223 0.74137 1.00000 1.00000
  Te5 Te 0.74412 0.42672 0.65801 1.00000
  Te6 Te 0.25588 0.91527 0.65801 1.00000
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