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Ta2Cr

Alexandria ALEX

Alex-ID: agm005463140 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Cr
Alex-ID
agm005463140
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.96
ų
Cell a
5.2225
Å
Cell b
5.2225
Å
Cell c
6.3556
Å
α angle
74.85
°
β angle
74.85
°
γ angle
35.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Cr
Ta
4.00 · 66.7%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
0.0759
eV/atom
Corrected total energy
-66.2020
eV
Raw total energy
-66.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.1842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

TaCr2 Ta

Computed at

2023-03-20 16:35:53.783212

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: agm005463140).

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 agm005463140
data_agm005463140
_cell_length_a     5.22254
_cell_length_b     5.22254
_cell_length_c     6.35561
_cell_angle_alpha  74.85317
_cell_angle_beta   74.85317
_cell_angle_gamma  35.56691
_cell_volume       96.95833
_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 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.32235 0.32235 0.32177 1.00000
  Ta4 Ta 0.67765 0.67765 0.67823 1.00000
  Cr1 Cr 0.33234 0.33234 0.84031 1.00000
  Cr2 Cr 0.66766 0.66766 0.15969 1.00000
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