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Ta3As4

Alexandria ALEX

Alex-ID: agm005487528 · Space group: P6/mmm (#191)

Basic Information

Formula
Ta3As4
Alex-ID
agm005487528
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
129.40
ų
Cell a
5.5515
Å
Cell b
5.5515
Å
Cell c
4.8482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3As4
Ta
3.00 · 42.9%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.7089
eV/atom
Formation energy
0.1921
eV/atom
Corrected total energy
-52.8111
eV
Raw total energy
-52.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

TaAs2 TaAs

Computed at

2023-03-17 22:28:50.513076

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: agm005487528).

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 agm005487528
data_agm005487528
_cell_length_a     5.55147
_cell_length_b     5.55147
_cell_length_c     4.84824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.39920
_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 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.25249 1.00000
  As2 As 0.00000 0.00000 0.74751 1.00000
  As3 As 0.66667 0.33333 0.50000 1.00000
  As4 As 0.33333 0.66667 0.50000 1.00000
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