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Y(TaSe2)4

Alexandria ALEX

Alex-ID: agm062834451 · Space group: C2/m (#12)

Basic Information

Formula
Y(TaSe2)4
Alex-ID
agm062834451
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.04
ų
Cell a
7.1300
Å
Cell b
7.1300
Å
Cell c
8.9955
Å
α angle
56.30
°
β angle
123.70
°
γ angle
118.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TaSe2)4
Y
1.00 · 7.7%
Ta
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.9769
eV/atom
Corrected total energy
-94.4984
eV
Raw total energy
-94.4984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

Y(TaSe2)4

Computed at

2024-12-12 01:53:40

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: agm062834451).

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 agm062834451
data_agm062834451
_cell_length_a     7.13000
_cell_length_b     7.13000
_cell_length_c     8.99552
_cell_angle_alpha  56.30487
_cell_angle_beta   123.69513
_cell_angle_gamma  118.99236
_cell_volume       306.04444
_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 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.19783 0.19783 0.50000 1.00000
  Ta2 Ta 0.80217 0.80217 0.50000 1.00000
  Ta3 Ta 0.78246 0.21754 0.50520 1.00000
  Ta4 Ta 0.21754 0.78246 0.49480 1.00000
  Se1 Se 0.01820 0.46244 0.73667 1.00000
  Se2 Se 0.53756 0.98180 0.73667 1.00000
  Se3 Se 0.50263 0.49737 0.68672 1.00000
  Se4 Se 0.05375 0.94625 0.78060 1.00000
  Se5 Se 0.94625 0.05375 0.21940 1.00000
  Se6 Se 0.49737 0.50263 0.31328 1.00000
  Se7 Se 0.46244 0.01820 0.26333 1.00000
  Se8 Se 0.98180 0.53756 0.26333 1.00000
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