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TaAs2

Alexandria ALEX

Alex-ID: agm005473630 · Space group: I4_1/amd (#141)

Basic Information

Formula
TaAs2
Alex-ID
agm005473630
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
117.92
ų
Cell a
11.1538
Å
Cell b
11.1538
Å
Cell c
11.1538
Å
α angle
163.05
°
β angle
163.05
°
γ angle
24.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAs2
Ta
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4147
eV/atom
Formation energy
-0.0607
eV/atom
Corrected total energy
-42.6673
eV
Raw total energy
-42.6673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
5.1520
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

TaAs2

Computed at

2023-03-18 05:36:46.336882

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: agm005473630).

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 agm005473630
data_agm005473630
_cell_length_a     11.15384
_cell_length_b     11.15384
_cell_length_c     11.15384
_cell_angle_alpha  163.04969
_cell_angle_beta   163.04969
_cell_angle_gamma  24.06043
_cell_volume       117.91506
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  As1 As 0.56628 0.56628 0.00000 1.00000
  As2 As 0.18372 0.68372 0.50000 1.00000
  As3 As 0.43372 0.43372 0.00000 1.00000
  As4 As 0.31628 0.81628 0.50000 1.00000
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