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Ti5Nb2Co2Rh

Alexandria ALEX

Alex-ID: agm005131122 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ti5Nb2Co2Rh
Alex-ID
agm005131122
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
315.41
ų
Cell a
3.0149
Å
Cell b
10.2283
Å
Cell c
10.2283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Nb2Co2Rh
Ti
10.00 · 50.0%
Nb
4.00 · 20.0%
Co
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.2818
eV/atom
Corrected total energy
-168.0627
eV
Raw total energy
-168.0627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9164
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

TiNb17 Ti5Co3 Ti2Rh TiCo

Computed at

2022-07-15 05:44:52.072338

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: agm005131122).

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 agm005131122
data_agm005131122
_cell_length_a     3.01489
_cell_length_b     10.22828
_cell_length_c     10.22828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.41073
_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 0.50000 0.20514 0.05936 1.00000
  Ti2 Ti 0.50000 0.79486 0.94064 1.00000
  Ti3 Ti 0.50000 0.05936 0.79486 1.00000
  Ti4 Ti 0.50000 0.70514 0.44064 1.00000
  Ti5 Ti 0.50000 0.94064 0.20514 1.00000
  Ti6 Ti 0.50000 0.29486 0.55936 1.00000
  Ti7 Ti 0.50000 0.55936 0.70514 1.00000
  Ti8 Ti 0.50000 0.44064 0.29486 1.00000
  Ti9 Ti 0.50000 0.50000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.67418 0.17418 1.00000
  Nb2 Nb 0.00000 0.32582 0.82582 1.00000
  Nb3 Nb 0.00000 0.17418 0.32582 1.00000
  Nb4 Nb 0.00000 0.82582 0.67418 1.00000
  Co1 Co 0.00000 0.12972 0.62972 1.00000
  Co2 Co 0.00000 0.87028 0.37028 1.00000
  Co3 Co 0.00000 0.62972 0.87028 1.00000
  Co4 Co 0.00000 0.37028 0.12972 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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