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Ta3As4

Alexandria ALEX

Alex-ID: agm005487531 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta3As4
Alex-ID
agm005487531
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.55
ų
Cell a
10.6486
Å
Cell b
10.6486
Å
Cell c
10.6486
Å
α angle
161.58
°
β angle
161.58
°
γ angle
26.17
°

Composition

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

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.3733
eV/atom
Corrected total energy
-56.7690
eV
Raw total energy
-56.7690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

TaAs2 TaAs

Computed at

2023-03-17 22:33:44.086209

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: agm005487531).

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 agm005487531
data_agm005487531
_cell_length_a     10.64857
_cell_length_b     10.64857
_cell_length_c     10.64857
_cell_angle_alpha  161.57739
_cell_angle_beta   161.57739
_cell_angle_gamma  26.16827
_cell_volume       120.54858
_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 0.70378 0.70378 0.00000 1.00000
  Ta3 Ta 0.29622 0.29622 0.00000 1.00000
  As1 As 0.84569 0.84569 0.00000 1.00000
  As2 As 0.15431 0.15431 0.00000 1.00000
  As3 As 0.56768 0.56768 0.00000 1.00000
  As4 As 0.43232 0.43232 0.00000 1.00000
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