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Y2ErTe3

Alexandria ALEX

Alex-ID: agm005643434 · Space group: R-3c (#167)

Basic Information

Formula
Y2ErTe3
Alex-ID
agm005643434
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
352.24
ų
Cell a
7.2628
Å
Cell b
7.2628
Å
Cell c
8.7772
Å
α angle
65.56
°
β angle
65.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ErTe3
Y
4.00 · 33.3%
Er
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.3011
eV/atom
Corrected total energy
-69.4412
eV
Raw total energy
-69.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3488
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

ErTe YTe

Computed at

2023-08-25 08:46:48.226687

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: agm005643434).

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 agm005643434
data_agm005643434
_cell_length_a     7.26278
_cell_length_b     7.26278
_cell_length_c     8.77723
_cell_angle_alpha  65.56073
_cell_angle_beta   65.56074
_cell_angle_gamma  60.00000
_cell_volume       352.23917
_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
  Y1 Y 0.16707 0.16707 0.49878 1.00000
  Y2 Y 0.33293 0.33293 0.00122 1.00000
  Y3 Y 0.83293 0.83293 0.50122 1.00000
  Y4 Y 0.66707 0.66707 0.99878 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91427 0.58573 0.25000 1.00000
  Te2 Te 0.25000 0.91427 0.25000 1.00000
  Te3 Te 0.75000 0.08573 0.75000 1.00000
  Te4 Te 0.41427 0.75000 0.75000 1.00000
  Te5 Te 0.08573 0.41427 0.75000 1.00000
  Te6 Te 0.58573 0.25000 0.25000 1.00000
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