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TaAs3

Alexandria ALEX

Alex-ID: agm005492541 · Space group: P6/mmm (#191)

Basic Information

Formula
TaAs3
Alex-ID
agm005492541
Elements
2
Sites
8
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
151.56
ų
Cell a
5.6419
Å
Cell b
5.6419
Å
Cell c
5.5009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAs3
Ta
2.00 · 25.0%
As
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6652
eV/atom
Formation energy
0.3086
eV/atom
Corrected total energy
-49.1335
eV
Raw total energy
-49.1334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.3312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_810_spg65

Decomposition

TaAs2 As

Computed at

2023-03-18 08:24:36.449535

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: agm005492541).

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 agm005492541
data_agm005492541
_cell_length_a     5.64195
_cell_length_b     5.64195
_cell_length_c     5.50088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.05211
_cell_volume       151.56283
_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 0.50017 0.49983 0.25000 1.00000
  Ta2 Ta 0.49983 0.50017 0.75000 1.00000
  As1 As 0.99978 0.00022 0.75000 1.00000
  As2 As 0.00022 0.99978 0.25000 1.00000
  As3 As 0.99973 0.50023 0.75000 1.00000
  As4 As 0.00027 0.49977 0.25000 1.00000
  As5 As 0.49977 0.00027 0.75000 1.00000
  As6 As 0.50023 0.99973 0.25000 1.00000
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