Ti5Co41B12
Alexandria ALEXAlex-ID: agm008115342 · Space group: R-3m (#166)
Basic Information
Formula
Ti5Co41B12
Alex-ID
agm008115342
Elements
3
Sites
58
Space group
R-3m (#166)
Crystal system
trigonal
Volume
573.75
ų
Cell a
12.8273
Å
Cell b
12.8273
Å
Cell c
12.8273
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti5Co41B12
Ti
5.00 · 8.6%
Co
41.00 · 70.7%
B
12.00 · 20.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-429.3917
eV
Raw total energy
-429.3917
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
63.2456
Total magnetisation
35.4619
μB
Additional Information
Prototype ID
A5B12C41_0_spg166
Decomposition
Ti5Co41B12
Computed at
2024-09-13 11:15:23.260980
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: agm008115342).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008115342
data_agm008115342
_cell_length_a 12.82730
_cell_length_b 12.82730
_cell_length_c 12.82730
_cell_angle_alpha 33.53540
_cell_angle_beta 33.53540
_cell_angle_gamma 33.53540
_cell_volume 573.74901
_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 0.37483 0.37483 0.37483 1.00000
Ti2 Ti 0.87507 0.87507 0.87507 1.00000
Ti3 Ti 0.12493 0.12493 0.12493 1.00000
Ti4 Ti 0.62517 0.62517 0.62517 1.00000
Ti5 Ti 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.57367 0.57367 0.04383 1.00000
Co2 Co 0.07376 0.07376 0.54386 1.00000
Co3 Co 0.57367 0.04383 0.57367 1.00000
Co4 Co 0.07376 0.54386 0.07376 1.00000
Co5 Co 0.80885 0.80885 0.80885 1.00000
Co6 Co 0.30873 0.30873 0.30873 1.00000
Co7 Co 0.04383 0.57367 0.57367 1.00000
Co8 Co 0.54386 0.07376 0.07376 1.00000
Co9 Co 0.92624 0.92624 0.45614 1.00000
Co10 Co 0.42633 0.42633 0.95617 1.00000
Co11 Co 0.92624 0.45614 0.92624 1.00000
Co12 Co 0.42633 0.95617 0.42633 1.00000
Co13 Co 0.69127 0.69127 0.69127 1.00000
Co14 Co 0.19115 0.19115 0.19115 1.00000
Co15 Co 0.45614 0.92624 0.92624 1.00000
Co16 Co 0.95617 0.42633 0.42633 1.00000
Co17 Co 0.00000 0.34208 0.65792 1.00000
Co18 Co 0.50000 0.83827 0.16173 1.00000
Co19 Co 0.34208 0.00000 0.65792 1.00000
Co20 Co 0.83827 0.50000 0.16173 1.00000
Co21 Co 0.17191 0.17191 0.82867 1.00000
Co22 Co 0.66819 0.66819 0.33153 1.00000
Co23 Co 0.00000 0.65792 0.34208 1.00000
Co24 Co 0.50000 0.16173 0.83827 1.00000
Co25 Co 0.17191 0.82867 0.17191 1.00000
Co26 Co 0.66819 0.33153 0.66819 1.00000
Co27 Co 0.34208 0.65792 0.00000 1.00000
Co28 Co 0.83827 0.16173 0.50000 1.00000
Co29 Co 0.66847 0.33181 0.33181 1.00000
Co30 Co 0.17133 0.82809 0.82809 1.00000
Co31 Co 0.33181 0.66847 0.33181 1.00000
Co32 Co 0.82809 0.17133 0.82809 1.00000
Co33 Co 0.33181 0.33181 0.66847 1.00000
Co34 Co 0.82809 0.82809 0.17133 1.00000
Co35 Co 0.82867 0.17191 0.17191 1.00000
Co36 Co 0.33153 0.66819 0.66819 1.00000
Co37 Co 0.65792 0.00000 0.34208 1.00000
Co38 Co 0.16173 0.50000 0.83827 1.00000
Co39 Co 0.16173 0.83827 0.50000 1.00000
Co40 Co 0.65792 0.34208 0.00000 1.00000
Co41 Co 0.50000 0.50000 0.50000 1.00000
B1 B 0.63780 0.63780 0.08740 1.00000
B2 B 0.13538 0.13538 0.59336 1.00000
B3 B 0.40664 0.86462 0.86462 1.00000
B4 B 0.91260 0.36220 0.36220 1.00000
B5 B 0.86462 0.40664 0.86462 1.00000
B6 B 0.36220 0.91260 0.36220 1.00000
B7 B 0.86462 0.86462 0.40664 1.00000
B8 B 0.36220 0.36220 0.91260 1.00000
B9 B 0.63780 0.08740 0.63780 1.00000
B10 B 0.13538 0.59336 0.13538 1.00000
B11 B 0.08740 0.63780 0.63780 1.00000
B12 B 0.59336 0.13538 0.13538 1.00000
