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TaCr8

Alexandria ALEX

Alex-ID: agm005505067 · Space group: I4/mmm (#139)

Basic Information

Formula
TaCr8
Alex-ID
agm005505067
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.55
ų
Cell a
5.5798
Å
Cell b
5.5798
Å
Cell c
5.5798
Å
α angle
98.43
°
β angle
98.43
°
γ angle
134.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr8
Ta
1.00 · 11.1%
Cr
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2982
eV/atom
Formation energy
0.2550
eV/atom
Corrected total energy
-86.5445
eV
Raw total energy
-86.5445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

TaCr2 Cr

Computed at

2023-03-19 12:52:57.455813

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: agm005505067).

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 agm005505067
data_agm005505067
_cell_length_a     5.57985
_cell_length_b     5.57985
_cell_length_c     5.57985
_cell_angle_alpha  98.43385
_cell_angle_beta   98.43385
_cell_angle_gamma  134.96421
_cell_volume       113.54883
_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
  Cr1 Cr 0.67666 0.67666 0.35332 1.00000
  Cr2 Cr 0.32334 0.32334 0.64668 1.00000
  Cr3 Cr 0.00000 0.34734 0.34734 1.00000
  Cr4 Cr 0.32334 0.67666 0.00000 1.00000
  Cr5 Cr 0.65266 0.00000 0.65266 1.00000
  Cr6 Cr 0.67666 0.32334 0.00000 1.00000
  Cr7 Cr 0.00000 0.65266 0.65266 1.00000
  Cr8 Cr 0.34734 0.00000 0.34734 1.00000
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