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Ti2FeCo4B2Ru

Alexandria ALEX

Alex-ID: agm011149752 · Space group: P2/m (#10)

Basic Information

Formula
Ti2FeCo4B2Ru
Alex-ID
agm011149752
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.32
ų
Cell a
2.9806
Å
Cell b
8.6747
Å
Cell c
8.4828
Å
α angle
89.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2FeCo4B2Ru
Ti
4.00 · 20.0%
Fe
2.00 · 10.0%
Co
8.00 · 40.0%
B
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.4626
eV/atom
Corrected total energy
-160.0094
eV
Raw total energy
-160.0094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.9357
Total magnetisation
9.5873
μB

Additional Information

Prototype ID

ABC2D2E4_11_spg10

Decomposition

FeCo TiB2 TiRu Co

Computed at

2024-07-20 07:47:23.177946

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: agm011149752).

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 agm011149752
data_agm011149752
_cell_length_a     2.98060
_cell_length_b     8.67467
_cell_length_c     8.48285
_cell_angle_alpha  89.40852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.31858
_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
  Ti1 Ti 0.00000 0.82426 0.32221 1.00000
  Ti2 Ti 0.00000 0.17574 0.67779 1.00000
  Ti3 Ti 0.00000 0.67669 0.82738 1.00000
  Ti4 Ti 0.00000 0.32331 0.17262 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.21878 0.93326 1.00000
  Co2 Co 0.50000 0.78122 0.06674 1.00000
  Co3 Co 0.50000 0.42691 0.71999 1.00000
  Co4 Co 0.50000 0.57309 0.28001 1.00000
  Co5 Co 0.50000 0.93842 0.78723 1.00000
  Co6 Co 0.50000 0.06158 0.21277 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.37910 0.87935 1.00000
  B2 B 0.00000 0.62090 0.12065 1.00000
  B3 B 0.00000 0.10912 0.37269 1.00000
  B4 B 0.00000 0.89088 0.62731 1.00000
  Ru1 Ru 0.50000 0.28170 0.42657 1.00000
  Ru2 Ru 0.50000 0.71830 0.57343 1.00000
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