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Ta2Se

Alexandria ALEX

Alex-ID: agm005431322 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ta2Se
Alex-ID
agm005431322
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
105.26
ų
Cell a
5.1519
Å
Cell b
5.1519
Å
Cell c
5.1519
Å
α angle
109.51
°
β angle
109.51
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Se
Ta
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4640
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-54.3071
eV
Raw total energy
-54.3071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_171_spg140

Decomposition

Ta2Se

Computed at

2023-03-21 22:13:42.821075

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: agm005431322).

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 agm005431322
data_agm005431322
_cell_length_a     5.15188
_cell_length_b     5.15188
_cell_length_c     5.15188
_cell_angle_alpha  109.51015
_cell_angle_beta   109.51015
_cell_angle_gamma  109.39340
_cell_volume       105.26274
_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
  Ta1 Ta 0.33322 0.83322 0.16644 1.00000
  Ta2 Ta 0.66678 0.16678 0.83356 1.00000
  Ta3 Ta 0.16678 0.33322 0.50000 1.00000
  Ta4 Ta 0.83322 0.66678 0.50000 1.00000
  Se1 Se 0.25000 0.25000 0.00000 1.00000
  Se2 Se 0.75000 0.75000 0.00000 1.00000
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