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Zr(TaSe2)2

Alexandria ALEX

Alex-ID: agm012109248 · Space group: C2/m (#12)

Basic Information

Formula
Zr(TaSe2)2
Alex-ID
agm012109248
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.52
ų
Cell a
7.7307
Å
Cell b
7.7307
Å
Cell c
6.3891
Å
α angle
63.14
°
β angle
116.86
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(TaSe2)2
Zr
1.00 · 14.3%
Ta
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.8947
eV/atom
Corrected total energy
-52.4784
eV
Raw total energy
-52.4784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.4477
Total magnetisation
0.8316
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Ta2Se3 Ta2Se Zr3Se4

Computed at

2025-04-19 04:46:33

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: agm012109248).

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 agm012109248
data_agm012109248
_cell_length_a     7.73067
_cell_length_b     7.73067
_cell_length_c     6.38911
_cell_angle_alpha  63.14484
_cell_angle_beta   116.85516
_cell_angle_gamma  154.14999
_cell_volume       147.52438
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.74543 0.25457 0.31332 1.00000
  Ta2 Ta 0.25457 0.74543 0.68668 1.00000
  Se1 Se 0.89228 0.10772 0.74276 1.00000
  Se2 Se 0.10772 0.89228 0.25724 1.00000
  Se3 Se 0.64436 0.35564 0.81174 1.00000
  Se4 Se 0.35564 0.64436 0.18826 1.00000
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