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Ta6CrFe5

Alexandria ALEX

Alex-ID: agm006111083 · Space group: Cmmm (#65)

Basic Information

Formula
Ta6CrFe5
Alex-ID
agm006111083
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.98
ų
Cell a
4.3408
Å
Cell b
6.1301
Å
Cell c
6.8547
Å
α angle
90.00
°
β angle
71.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6CrFe5
Cr
1.00 · 8.3%
Fe
5.00 · 41.7%
Ta
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.1435
eV/atom
Corrected total energy
-124.7746
eV
Raw total energy
-124.7746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.6169
Total magnetisation
3.5245
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Ta6Fe7 Ta7Fe6 TaCr2

Computed at

2023-09-16 13:53:23.082860

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: agm006111083).

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 agm006111083
data_agm006111083
_cell_length_a     4.34075
_cell_length_b     6.13009
_cell_length_c     6.85471
_cell_angle_alpha  90.00001
_cell_angle_beta   71.50523
_cell_angle_gamma  89.99992
_cell_volume       172.97799
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.66715 0.50000 0.66578 1.00000
  Fe2 Fe 0.33213 1.00000 0.33555 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.66787 0.00000 0.66445 1.00000
  Fe5 Fe 0.33285 0.50000 0.33422 1.00000
  Ta1 Ta 0.83362 0.74976 0.33275 1.00000
  Ta2 Ta 0.83363 0.25024 0.33275 1.00000
  Ta3 Ta 0.50000 0.24999 0.00000 1.00000
  Ta4 Ta 0.50000 0.75001 1.00000 1.00000
  Ta5 Ta 0.16637 0.74976 0.66725 1.00000
  Ta6 Ta 0.16638 0.25024 0.66725 1.00000
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