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HEAS Data Platform · Materials Science Database

Ti4NbCo15

Alexandria ALEX

Alex-ID: agm055456002 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ti4NbCo15
Alex-ID
agm055456002
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
235.96
ų
Cell a
3.6266
Å
Cell b
3.6266
Å
Cell c
17.9405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4NbCo15
Ti
4.00 · 20.0%
Nb
1.00 · 5.0%
Co
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.2242
eV/atom
Corrected total energy
-152.9893
eV
Raw total energy
-152.9893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.5899
Total magnetisation
12.2747
μB

Additional Information

Prototype ID

AB4C15_19_spg2

Decomposition

TiCo3 NbCo3

Computed at

2024-11-26 17:45:21.959342

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: agm055456002).

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 agm055456002
data_agm055456002
_cell_length_a     3.62659
_cell_length_b     3.62659
_cell_length_c     17.94050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.95580
_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 0.00000 0.20203 1.00000
  Ti2 Ti 0.00000 0.00000 0.40058 1.00000
  Ti3 Ti 0.00000 0.00000 0.59942 1.00000
  Ti4 Ti 0.00000 0.00000 0.79797 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.20168 1.00000
  Co3 Co 0.50000 0.50000 0.40069 1.00000
  Co4 Co 0.50000 0.50000 0.59931 1.00000
  Co5 Co 0.50000 0.50000 0.79832 1.00000
  Co6 Co 0.50000 0.00000 0.10299 1.00000
  Co7 Co 0.50000 0.00000 0.30129 1.00000
  Co8 Co 0.50000 0.00000 0.50000 1.00000
  Co9 Co 0.50000 0.00000 0.69871 1.00000
  Co10 Co 0.50000 0.00000 0.89701 1.00000
  Co11 Co 0.00000 0.50000 0.10299 1.00000
  Co12 Co 0.00000 0.50000 0.30129 1.00000
  Co13 Co 0.00000 0.50000 0.50000 1.00000
  Co14 Co 0.00000 0.50000 0.69871 1.00000
  Co15 Co 0.00000 0.50000 0.89701 1.00000
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