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TaAs

Alexandria ALEX

Alex-ID: agm004468352 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
TaAs
Alex-ID
agm004468352
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
304.63
ų
Cell a
6.3726
Å
Cell b
6.4192
Å
Cell c
7.4470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAs
Ta
8.00 · 50.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3144
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-135.7517
eV
Raw total energy
-135.7517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0961
eV
DOS at Fermi level
4.0691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2304_spg19

Decomposition

TaAs

Computed at

2022-05-29 11:55:40.073664

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: agm004468352).

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 agm004468352
data_agm004468352
_cell_length_a     6.37257
_cell_length_b     6.41924
_cell_length_c     7.44695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.63280
_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 0.66206 0.26173 0.06251 1.00000
  Ta2 Ta 0.16206 0.23827 0.93749 1.00000
  Ta3 Ta 0.33794 0.76173 0.43749 1.00000
  Ta4 Ta 0.83794 0.73827 0.56251 1.00000
  Ta5 Ta 0.46603 0.92042 0.79908 1.00000
  Ta6 Ta 0.96603 0.57958 0.20092 1.00000
  Ta7 Ta 0.53397 0.42042 0.70092 1.00000
  Ta8 Ta 0.03397 0.07958 0.29908 1.00000
  As1 As 0.23327 0.86148 0.07645 1.00000
  As2 As 0.73327 0.63852 0.92355 1.00000
  As3 As 0.76673 0.36148 0.42355 1.00000
  As4 As 0.26673 0.13852 0.57645 1.00000
  As5 As 0.17585 0.60154 0.73070 1.00000
  As6 As 0.67585 0.89846 0.26930 1.00000
  As7 As 0.82415 0.10154 0.76930 1.00000
  As8 As 0.32415 0.39846 0.23070 1.00000
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