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SmY2(ErTe2)3

Alexandria ALEX

Alex-ID: agm004601397 · Space group: C2/m (#12)

Basic Information

Formula
SmY2(ErTe2)3
Alex-ID
agm004601397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.79
ų
Cell a
4.3319
Å
Cell b
8.7652
Å
Cell c
9.7625
Å
α angle
103.59
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2(ErTe2)3
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
Er
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-1.2739
eV/atom
Corrected total energy
-65.4752
eV
Raw total energy
-65.4752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.4422
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmErTe2 YTe ErTe

Computed at

2022-06-30 16:59:23.362360

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: agm004601397).

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 agm004601397
data_agm004601397
_cell_length_a     4.33190
_cell_length_b     8.76520
_cell_length_c     9.76250
_cell_angle_alpha  103.58834
_cell_angle_beta   102.81855
_cell_angle_gamma  90.00000
_cell_volume       350.79408
_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 0.00000 0.00000 1.00000
  Y1 Y 0.83562 0.67190 0.67124 1.00000
  Y2 Y 0.16438 0.32810 0.32876 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83612 0.16824 0.67223 1.00000
  Er3 Er 0.16388 0.83176 0.32777 1.00000
  Te1 Te 0.32950 0.91937 0.65900 1.00000
  Te2 Te 0.66680 0.58425 0.33360 1.00000
  Te3 Te 0.67050 0.08063 0.34100 1.00000
  Te4 Te 0.99939 0.25733 0.99877 1.00000
  Te5 Te 0.00061 0.74267 0.00123 1.00000
  Te6 Te 0.33320 0.41575 0.66640 1.00000
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