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TaCrAs

Alexandria ALEX

Alex-ID: agm002265663 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
TaCrAs
Alex-ID
agm002265663
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
132.17
ų
Cell a
3.4831
Å
Cell b
6.6194
Å
Cell c
6.6194
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCrAs
Cr
3.00 · 33.3%
As
3.00 · 33.3%
Ta
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-80.7467
eV
Raw total energy
-80.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.6080
Total magnetisation
0.6125
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

Cr TaAs

Computed at

2018-10-01 09:24:41

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: agm002265663).

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 agm002265663
data_agm002265663
_cell_length_a     3.48306
_cell_length_b     6.61942
_cell_length_c     6.61942
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.16933
_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
  Cr1 Cr 0.00000 1.00000 0.25043 1.00000
  Cr2 Cr 0.00000 0.74957 0.74957 1.00000
  Cr3 Cr 0.00000 0.25043 1.00000 1.00000
  As1 As 0.00000 0.33333 0.66667 1.00000
  As2 As 0.00000 0.66667 0.33333 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.59484 0.00000 1.00000
  Ta2 Ta 0.50000 0.40516 0.40516 1.00000
  Ta3 Ta 0.50000 0.00000 0.59484 1.00000
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