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Sm2(ErTe2)3

Alexandria ALEX

Alex-ID: agm005604746 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(ErTe2)3
Alex-ID
agm005604746
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.83
ų
Cell a
7.5528
Å
Cell b
7.5196
Å
Cell c
7.5383
Å
α angle
80.31
°
β angle
70.43
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(ErTe2)3
Sm
2.00 · 18.2%
Er
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3905
eV/atom
Corrected total energy
-57.2817
eV
Raw total energy
-57.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Sm2(ErTe2)3

Computed at

2023-06-13 00:41:16.700752

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: agm005604746).

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 agm005604746
data_agm005604746
_cell_length_a     7.55279
_cell_length_b     7.51963
_cell_length_c     7.53835
_cell_angle_alpha  80.31395
_cell_angle_beta   70.42617
_cell_angle_gamma  59.85402
_cell_volume       348.83364
_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 0.16370 0.67260 0.50000 1.00000
  Sm2 Sm 0.83630 0.32740 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.32889 0.34222 1.00000 1.00000
  Er3 Er 0.67111 0.65778 0.00000 1.00000
  Te1 Te 0.41736 0.67866 0.75088 1.00000
  Te2 Te 0.73616 0.00000 0.75471 1.00000
  Te3 Te 0.09602 0.32134 0.75088 1.00000
  Te4 Te 0.26384 1.00000 0.24529 1.00000
  Te5 Te 0.58264 0.32134 0.24912 1.00000
  Te6 Te 0.90398 0.67866 0.24912 1.00000
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