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Y2Ta2Te7

Alexandria ALEX

Alex-ID: agm008200720 · Space group: Imm2 (#44)

Basic Information

Formula
Y2Ta2Te7
Alex-ID
agm008200720
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
296.24
ų
Cell a
9.3248
Å
Cell b
9.3248
Å
Cell c
9.3248
Å
α angle
155.03
°
β angle
119.19
°
γ angle
66.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ta2Te7
Y
2.00 · 18.2%
Ta
2.00 · 18.2%
Te
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2553
eV/atom
Formation energy
-0.5959
eV/atom
Corrected total energy
-65.1782
eV
Raw total energy
-65.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1545
eV
DOS at Fermi level
4.2718
Total magnetisation
0.2740
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

Y2Te3 TaTe2

Computed at

2024-06-28 06:27:09.377566

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: agm008200720).

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 agm008200720
data_agm008200720
_cell_length_a     9.32484
_cell_length_b     9.32484
_cell_length_c     9.32484
_cell_angle_alpha  155.03436
_cell_angle_beta   119.18901
_cell_angle_gamma  66.78058
_cell_volume       296.23685
_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 0.12160 0.71447 0.40714 1.00000
  Y2 Y 0.69267 0.28553 0.40714 1.00000
  Ta1 Ta 0.22927 0.00000 0.22927 1.00000
  Ta2 Ta 0.65920 0.50000 0.15920 1.00000
  Te1 Te 0.95607 0.82328 0.13279 1.00000
  Te2 Te 0.56336 0.87018 0.69318 1.00000
  Te3 Te 0.99298 0.50000 0.49298 1.00000
  Te4 Te 0.49872 0.59950 0.89922 1.00000
  Te5 Te 0.29972 0.40050 0.89922 1.00000
  Te6 Te 0.30952 0.17672 0.13279 1.00000
  Te7 Te 0.82300 0.12982 0.69318 1.00000
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