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Ta2As

Alexandria ALEX

Alex-ID: agm005504486 · Space group: P-62m (#189)

Basic Information

Formula
Ta2As
Alex-ID
agm005504486
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
152.86
ų
Cell a
7.2175
Å
Cell b
7.2175
Å
Cell c
3.3883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2As
Ta
6.00 · 66.7%
As
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-87.5528
eV
Raw total energy
-87.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2364_spg189

Decomposition

Ta5As4 Ta3As

Computed at

2023-03-19 11:50:55.695287

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: agm005504486).

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 agm005504486
data_agm005504486
_cell_length_a     7.21752
_cell_length_b     7.21752
_cell_length_c     3.38833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.85951
_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 0.26316 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.26316 0.00000 1.00000
  Ta3 Ta 0.73684 0.73684 0.00000 1.00000
  Ta4 Ta 0.60362 0.00000 0.50000 1.00000
  Ta5 Ta 0.00000 0.60362 0.50000 1.00000
  Ta6 Ta 0.39638 0.39638 0.50000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.66667 0.33333 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
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