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CrFeTc

Alexandria ALEX

Alex-ID: agm005682406 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CrFeTc
Alex-ID
agm005682406
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
72.78
ų
Cell a
4.6818
Å
Cell b
4.6818
Å
Cell c
4.6818
Å
α angle
90.39
°
β angle
118.77
°
γ angle
120.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFeTc
Cr
2.00 · 33.3%
Fe
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.0034
eV/atom
Corrected total energy
-56.9243
eV
Raw total energy
-56.9243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
4.7766
Total magnetisation
0.5806
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

CrFe3Tc2 Cr Tc

Computed at

2023-06-17 06:20:12.010833

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: agm005682406).

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 agm005682406
data_agm005682406
_cell_length_a     4.68178
_cell_length_b     4.68178
_cell_length_c     4.68178
_cell_angle_alpha  90.39149
_cell_angle_beta   118.76628
_cell_angle_gamma  120.79242
_cell_volume       72.77554
_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 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.25000 0.12955 0.87955 1.00000
  Tc2 Tc 0.75000 0.87045 0.12045 1.00000
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