Navigation

HEAS Data Platform · Materials Science Database

Cr4Fe2Tc3

Alexandria ALEX

Alex-ID: agm005663126 · Space group: C2/m (#12)

Basic Information

Formula
Cr4Fe2Tc3
Alex-ID
agm005663126
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.03
ų
Cell a
4.1552
Å
Cell b
4.8682
Å
Cell c
6.4253
Å
α angle
77.33
°
β angle
90.00
°
γ angle
115.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Fe2Tc3
Cr
4.00 · 44.4%
Fe
2.00 · 22.2%
Tc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
0.0915
eV/atom
Corrected total energy
-85.6931
eV
Raw total energy
-85.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
9.1984
Total magnetisation
5.3592
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

CrFe3Tc2 Cr Tc

Computed at

2023-06-26 22:32:40.133833

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: agm005663126).

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 agm005663126
data_agm005663126
_cell_length_a     4.15522
_cell_length_b     4.86822
_cell_length_c     6.42530
_cell_angle_alpha  77.32579
_cell_angle_beta   90.00000
_cell_angle_gamma  115.26276
_cell_volume       114.03202
_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 0.67857 0.35714 0.98875 1.00000
  Cr2 Cr 0.32143 0.64286 0.01125 1.00000
  Cr3 Cr 0.89041 0.78082 0.66236 1.00000
  Cr4 Cr 0.10959 0.21918 0.33764 1.00000
  Fe1 Fe 0.77035 0.54070 0.33813 1.00000
  Fe2 Fe 0.22965 0.45930 0.66187 1.00000
  Tc1 Tc 0.54983 0.09966 0.68076 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.45017 0.90034 0.31924 1.00000
Get direct link