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TaCrFe6

Alexandria ALEX

Alex-ID: agm003240297 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TaCrFe6
Alex-ID
agm003240297
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
381.49
ų
Cell a
6.2732
Å
Cell b
6.2732
Å
Cell c
10.2987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCrFe6
Cr
4.00 · 12.5%
Fe
24.00 · 75.0%
Ta
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
0.0114
eV/atom
Corrected total energy
-288.6439
eV
Raw total energy
-288.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
35.6859
Total magnetisation
27.8501
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

CrFe11 Cr TaFe2

Computed at

2021-12-13 07:57:09.266013

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: agm003240297).

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 agm003240297
data_agm003240297
_cell_length_a     6.27315
_cell_length_b     6.27315
_cell_length_c     10.29869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.72740
_cell_volume       381.49248
_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 0.24445 0.75555 0.75000 1.00000
  Cr2 Cr 0.75555 0.24445 0.75000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50033 1.00000
  Cr4 Cr 0.50000 0.50000 0.99967 1.00000
  Fe1 Fe 0.25360 0.74640 0.50947 1.00000
  Fe2 Fe 0.86840 0.61390 0.63001 1.00000
  Fe3 Fe 0.13160 0.38610 0.63001 1.00000
  Fe4 Fe 0.74640 0.25360 0.50947 1.00000
  Fe5 Fe 0.38610 0.13160 0.63001 1.00000
  Fe6 Fe 0.61390 0.86840 0.63001 1.00000
  Fe7 Fe 0.50000 0.50000 0.25000 1.00000
  Fe8 Fe 0.13876 0.38600 0.38076 1.00000
  Fe9 Fe 0.38600 0.13876 0.38076 1.00000
  Fe10 Fe 0.25360 0.74640 0.99053 1.00000
  Fe11 Fe 0.86124 0.61400 0.11924 1.00000
  Fe12 Fe 0.13876 0.38600 0.11924 1.00000
  Fe13 Fe 0.74640 0.25360 0.99053 1.00000
  Fe14 Fe 0.38600 0.13876 0.11924 1.00000
  Fe15 Fe 0.61400 0.86124 0.11924 1.00000
  Fe16 Fe 0.50000 0.50000 0.75000 1.00000
  Fe17 Fe 0.13160 0.38610 0.86999 1.00000
  Fe18 Fe 0.38610 0.13160 0.86999 1.00000
  Fe19 Fe 0.00000 0.00000 0.25000 1.00000
  Fe20 Fe 0.61400 0.86124 0.38076 1.00000
  Fe21 Fe 0.86124 0.61400 0.38076 1.00000
  Fe22 Fe 0.00000 0.00000 0.75000 1.00000
  Fe23 Fe 0.61390 0.86840 0.86999 1.00000
  Fe24 Fe 0.86840 0.61390 0.86999 1.00000
  Ta1 Ta 0.24285 0.75715 0.25000 1.00000
  Ta2 Ta 0.75715 0.24285 0.25000 1.00000
  Ta3 Ta 0.00000 0.00000 0.49845 1.00000
  Ta4 Ta 0.00000 0.00000 0.00155 1.00000
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