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TaCr

Alexandria ALEX

Alex-ID: agm005492562 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TaCr
Alex-ID
agm005492562
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
130.89
ų
Cell a
3.8488
Å
Cell b
3.8488
Å
Cell c
10.2032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr
Ta
4.00 · 50.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7134
eV/atom
Formation energy
0.6162
eV/atom
Corrected total energy
-80.9745
eV
Raw total energy
-80.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.3287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_29_spg194

Decomposition

TaCr2 Ta

Computed at

2023-03-18 19:35:10.665984

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: agm005492562).

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 agm005492562
data_agm005492562
_cell_length_a     3.84876
_cell_length_b     3.84876
_cell_length_c     10.20323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       130.89105
_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 0.33333 0.66667 0.08731 1.00000
  Ta2 Ta 0.66667 0.33333 0.58731 1.00000
  Ta3 Ta 0.66667 0.33333 0.91269 1.00000
  Ta4 Ta 0.33333 0.66667 0.41269 1.00000
  Cr1 Cr 0.00000 0.00000 0.25000 1.00000
  Cr2 Cr 0.00000 0.00000 0.75000 1.00000
  Cr3 Cr 0.33333 0.66667 0.75000 1.00000
  Cr4 Cr 0.66667 0.33333 0.25000 1.00000
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