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CrFe5(TcB)2

Alexandria ALEX

Alex-ID: agm005138634 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CrFe5(TcB)2
Alex-ID
agm005138634
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
207.67
ų
Cell a
2.7775
Å
Cell b
8.6469
Å
Cell c
8.6469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe5(TcB)2
Cr
2.00 · 10.0%
Fe
10.00 · 50.0%
Tc
4.00 · 20.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1040
eV/atom
Corrected total energy
-174.1272
eV
Raw total energy
-174.1272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0281
Total magnetisation
9.4144
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Fe2B Tc7B3 CrB Fe

Computed at

2022-07-14 13:22:36.554690

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: agm005138634).

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 agm005138634
data_agm005138634
_cell_length_a     2.77751
_cell_length_b     8.64689
_cell_length_c     8.64689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.67076
_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 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.21449 0.06141 1.00000
  Fe2 Fe 0.50000 0.78551 0.93859 1.00000
  Fe3 Fe 0.50000 0.06141 0.78551 1.00000
  Fe4 Fe 0.50000 0.71449 0.43859 1.00000
  Fe5 Fe 0.50000 0.93859 0.21449 1.00000
  Fe6 Fe 0.50000 0.28551 0.56141 1.00000
  Fe7 Fe 0.50000 0.56141 0.71449 1.00000
  Fe8 Fe 0.50000 0.43859 0.28551 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.68000 0.18000 1.00000
  Tc2 Tc 0.00000 0.32000 0.82000 1.00000
  Tc3 Tc 0.00000 0.18000 0.32000 1.00000
  Tc4 Tc 0.00000 0.82000 0.68000 1.00000
  B1 B 0.00000 0.12357 0.62357 1.00000
  B2 B 0.00000 0.87643 0.37643 1.00000
  B3 B 0.00000 0.62357 0.87643 1.00000
  B4 B 0.00000 0.37643 0.12357 1.00000
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