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Ti2FeB2Ru3Rh2

Alexandria ALEX

Alex-ID: agm005267619 · Space group: P2/m (#10)

Basic Information

Formula
Ti2FeB2Ru3Rh2
Alex-ID
agm005267619
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.35
ų
Cell a
3.0050
Å
Cell b
9.1416
Å
Cell c
9.2229
Å
α angle
89.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2FeB2Ru3Rh2
Ti
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.5212
eV/atom
Corrected total energy
-170.6991
eV
Raw total energy
-170.6991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.7991
Total magnetisation
7.2717
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Ti2FeB2Ru5 Ti2BRh6 Fe2B TiB2

Computed at

2023-05-08 00:24:45.106603

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: agm005267619).

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 agm005267619
data_agm005267619
_cell_length_a     3.00496
_cell_length_b     9.14164
_cell_length_c     9.22289
_cell_angle_alpha  89.90843
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.35455
_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 0.82248 0.68351 1.00000
  Ti2 Ti 0.00000 0.17752 0.31649 1.00000
  Ti3 Ti 0.00000 0.67939 0.17346 1.00000
  Ti4 Ti 0.00000 0.32061 0.82654 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.37517 0.12711 1.00000
  B2 B 0.00000 0.62483 0.87289 1.00000
  B3 B 0.00000 0.12308 0.62797 1.00000
  B4 B 0.00000 0.87692 0.37203 1.00000
  Ru1 Ru 0.50000 0.21299 0.07178 1.00000
  Ru2 Ru 0.50000 0.78701 0.92822 1.00000
  Ru3 Ru 0.50000 0.42902 0.28660 1.00000
  Ru4 Ru 0.50000 0.57098 0.71340 1.00000
  Ru5 Ru 0.50000 0.92764 0.21380 1.00000
  Ru6 Ru 0.50000 0.07236 0.78620 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.28556 0.57176 1.00000
  Rh4 Rh 0.50000 0.71444 0.42824 1.00000
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