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Cr9Fe2Tc

Alexandria ALEX

Alex-ID: agm045363065 · Space group: P4/mmm (#123)

Basic Information

Formula
Cr9Fe2Tc
Alex-ID
agm045363065
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.33
ų
Cell a
3.5686
Å
Cell b
3.5686
Å
Cell c
11.0978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr9Fe2Tc
Cr
9.00 · 75.0%
Fe
2.00 · 16.7%
Tc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2425
eV/atom
Formation energy
0.2389
eV/atom
Corrected total energy
-111.0348
eV
Raw total energy
-111.0348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0660
Total magnetisation
0.1988
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

CrFe3Tc2 Cr CrFe11

Computed at

2024-08-13 21:15:48.239242

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: agm045363065).

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 agm045363065
data_agm045363065
_cell_length_a     3.56861
_cell_length_b     3.56861
_cell_length_c     11.09775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.32937
_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
  Cr2 Cr 0.00000 0.00000 0.34344 1.00000
  Cr3 Cr 0.00000 0.00000 0.65656 1.00000
  Cr4 Cr 0.00000 0.50000 0.18253 1.00000
  Cr5 Cr 0.00000 0.50000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.81747 1.00000
  Cr7 Cr 0.50000 0.00000 0.18253 1.00000
  Cr8 Cr 0.50000 0.00000 0.50000 1.00000
  Cr9 Cr 0.50000 0.00000 0.81747 1.00000
  Fe1 Fe 0.50000 0.50000 0.33917 1.00000
  Fe2 Fe 0.50000 0.50000 0.66083 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
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