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Y6Co2Te

Alexandria ALEX

Alex-ID: agm005697375 · Space group: Immm (#71)

Basic Information

Formula
Y6Co2Te
Alex-ID
agm005697375
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
462.86
ų
Cell a
8.4471
Å
Cell b
8.4471
Å
Cell c
8.4471
Å
α angle
106.49
°
β angle
109.90
°
γ angle
112.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Co2Te
Y
12.00 · 66.7%
Co
4.00 · 22.2%
Te
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.3571
eV/atom
Corrected total energy
-118.7637
eV
Raw total energy
-118.7637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.7261
Total magnetisation
0.4860
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y3Co Y5(CoTe)2 Y

Computed at

2023-07-06 22:35:18.292039

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: agm005697375).

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 agm005697375
data_agm005697375
_cell_length_a     8.44707
_cell_length_b     8.44707
_cell_length_c     8.44707
_cell_angle_alpha  106.48985
_cell_angle_beta   109.89611
_cell_angle_gamma  112.07617
_cell_volume       462.86383
_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 0.46689 0.28441 0.18248 1.00000
  Y2 Y 0.53311 0.71559 0.81752 1.00000
  Y3 Y 0.89807 0.71559 0.18248 1.00000
  Y4 Y 0.10193 0.28441 0.81752 1.00000
  Y5 Y 0.20520 0.76589 0.97109 1.00000
  Y6 Y 0.79480 0.23411 0.02891 1.00000
  Y7 Y 0.79480 0.76589 0.56070 1.00000
  Y8 Y 0.20520 0.23411 0.43930 1.00000
  Y9 Y 0.31926 0.99361 0.67435 1.00000
  Y10 Y 0.68074 0.00639 0.32565 1.00000
  Y11 Y 0.68074 0.35509 0.67435 1.00000
  Y12 Y 0.31926 0.64491 0.32565 1.00000
  Co1 Co 0.50000 0.38856 0.88856 1.00000
  Co2 Co 0.50000 0.61144 0.11144 1.00000
  Co3 Co 0.34004 1.00000 0.34004 1.00000
  Co4 Co 0.65996 0.00000 0.65996 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
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