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Sm5ErTe6

Alexandria ALEX

Alex-ID: agm003677044 · Space group: C2/m (#12)

Basic Information

Formula
Sm5ErTe6
Alex-ID
agm003677044
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.10
ų
Cell a
7.6451
Å
Cell b
7.6618
Å
Cell c
7.6733
Å
α angle
60.05
°
β angle
80.41
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5ErTe6
Sm
5.00 · 41.7%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.3555
eV/atom
Corrected total energy
-63.2970
eV
Raw total energy
-63.2970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.4544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

SmErTe2 SmTe

Computed at

2022-04-10 04:20:11.131068

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: agm003677044).

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 agm003677044
data_agm003677044
_cell_length_a     7.64508
_cell_length_b     7.66185
_cell_length_c     7.67335
_cell_angle_alpha  60.04955
_cell_angle_beta   80.40502
_cell_angle_gamma  70.49647
_cell_volume       367.10020
_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 0.17422 0.65157 1.00000
  Sm2 Sm 0.00000 0.33197 0.33605 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.66803 0.66395 1.00000
  Sm5 Sm 0.50000 0.82578 0.34843 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75530 0.08190 0.32442 1.00000
  Te2 Te 0.24470 0.59368 0.32442 1.00000
  Te3 Te 0.25003 0.24196 1.00000 1.00000
  Te4 Te 0.74997 0.75804 0.00000 1.00000
  Te5 Te 0.75530 0.40632 0.67558 1.00000
  Te6 Te 0.24470 0.91810 0.67558 1.00000
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