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Ta3Cr5

Alexandria ALEX

Alex-ID: agm005492564 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3Cr5
Alex-ID
agm005492564
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
112.70
ų
Cell a
5.2941
Å
Cell b
5.2941
Å
Cell c
4.2721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Cr5
Ta
3.00 · 37.5%
Cr
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-83.5216
eV
Raw total energy
-83.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7146
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

TaCr2 Ta

Computed at

2023-03-18 19:09:21.953348

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: agm005492564).

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 agm005492564
data_agm005492564
_cell_length_a     5.29409
_cell_length_b     5.29409
_cell_length_c     4.27206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.73183
_cell_volume       112.70420
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.75229 0.24771 0.50000 1.00000
  Ta3 Ta 0.24771 0.75229 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.75717 0.75717 0.50000 1.00000
  Cr5 Cr 0.24283 0.24283 0.50000 1.00000
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