Navigation

HEAS Data Platform · Materials Science Database

Ti20(CoB2)3

Alexandria ALEX

Alex-ID: agm005227640 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ti20(CoB2)3
Alex-ID
agm005227640
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
410.43
ų
Cell a
8.3417
Å
Cell b
8.3417
Å
Cell c
8.3417
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti20(CoB2)3
Ti
20.00 · 69.0%
Co
3.00 · 10.3%
B
6.00 · 20.7%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-0.2072
eV/atom
Corrected total energy
-225.3438
eV
Raw total energy
-225.3438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
25.4028
Total magnetisation
12.0562
μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

Ti2Co Ti TiB

Computed at

2023-05-12 10:40:38.203810

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: agm005227640).

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 agm005227640
data_agm005227640
_cell_length_a     8.34166
_cell_length_b     8.34166
_cell_length_c     8.34166
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       410.43376
_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 0.37630 0.37630 0.37630 1.00000
  Ti2 Ti 0.62370 0.62370 0.62370 1.00000
  Ti3 Ti 0.87111 0.37630 0.37630 1.00000
  Ti4 Ti 0.37630 0.37630 0.87111 1.00000
  Ti5 Ti 0.12889 0.62370 0.62370 1.00000
  Ti6 Ti 0.62370 0.62370 0.12889 1.00000
  Ti7 Ti 0.37630 0.87111 0.37630 1.00000
  Ti8 Ti 0.62370 0.12889 0.62370 1.00000
  Ti9 Ti 0.00000 0.33485 0.00000 1.00000
  Ti10 Ti 0.00000 0.66515 0.00000 1.00000
  Ti11 Ti 0.66515 0.00000 0.33485 1.00000
  Ti12 Ti 0.33485 0.00000 0.66515 1.00000
  Ti13 Ti 0.00000 0.00000 0.33485 1.00000
  Ti14 Ti 0.33485 0.66515 0.00000 1.00000
  Ti15 Ti 0.00000 0.00000 0.66515 1.00000
  Ti16 Ti 0.66515 0.33485 0.00000 1.00000
  Ti17 Ti 0.33485 0.00000 0.00000 1.00000
  Ti18 Ti 0.66515 0.00000 0.00000 1.00000
  Ti19 Ti 0.00000 0.66515 0.33485 1.00000
  Ti20 Ti 0.00000 0.33485 0.66515 1.00000
  Co1 Co 0.25000 0.25000 0.25000 1.00000
  Co2 Co 0.75000 0.75000 0.75000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.28040 0.71960 0.28040 1.00000
  B2 B 0.71960 0.28040 0.71960 1.00000
  B3 B 0.28040 0.28040 0.71960 1.00000
  B4 B 0.71960 0.71960 0.28040 1.00000
  B5 B 0.71960 0.28040 0.28040 1.00000
  B6 B 0.28040 0.71960 0.71960 1.00000
Get direct link