Ti11Co9Pt4
Alexandria ALEXAlex-ID: agm034257940 · Space group: C2/c (#15)
Basic Information
Formula
Ti11Co9Pt4
Alex-ID
agm034257940
Elements
3
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
659.73
ų
Cell a
7.3888
Å
Cell b
7.3888
Å
Cell c
14.1506
Å
α angle
85.08
°
β angle
85.08
°
γ angle
119.91
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti11Co9Pt4
Ti
22.00 · 45.8%
Co
18.00 · 37.5%
Pt
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-0.5463
eV/atom
Corrected total energy
-376.8444
eV
Raw total energy
-376.8444
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
46.0257
Total magnetisation
-0.0017
μB
Additional Information
Prototype ID
A4B9C11_2_spg15
Decomposition
Ti11Co4Pt9 Ti9Co11 TiCo
Computed at
2024-09-25 07:37:04.576243
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: agm034257940).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034257940
data_agm034257940
_cell_length_a 7.38878
_cell_length_b 7.38878
_cell_length_c 14.15063
_cell_angle_alpha 85.07678
_cell_angle_beta 85.07678
_cell_angle_gamma 119.91091
_cell_volume 659.72937
_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 0.50000 0.00000 1.00000
Ti2 Ti 0.50000 0.00000 0.50000 1.00000
Ti3 Ti 0.25206 0.74794 0.25000 1.00000
Ti4 Ti 0.74794 0.25206 0.75000 1.00000
Ti5 Ti 0.58553 0.41447 0.25000 1.00000
Ti6 Ti 0.41447 0.58553 0.75000 1.00000
Ti7 Ti 0.84002 0.68032 0.49932 1.00000
Ti8 Ti 0.31968 0.15998 0.00068 1.00000
Ti9 Ti 0.15998 0.31968 0.50068 1.00000
Ti10 Ti 0.68032 0.84002 0.99932 1.00000
Ti11 Ti 0.60022 0.76357 0.35187 1.00000
Ti12 Ti 0.23643 0.39978 0.14813 1.00000
Ti13 Ti 0.39978 0.23643 0.64813 1.00000
Ti14 Ti 0.76357 0.60022 0.85187 1.00000
Ti15 Ti 0.88547 0.33292 0.35232 1.00000
Ti16 Ti 0.66708 0.11453 0.14768 1.00000
Ti17 Ti 0.11453 0.66708 0.64768 1.00000
Ti18 Ti 0.33292 0.88547 0.85232 1.00000
Ti19 Ti 0.16849 0.04827 0.35393 1.00000
Ti20 Ti 0.95173 0.83151 0.14607 1.00000
Ti21 Ti 0.83151 0.95173 0.64607 1.00000
Ti22 Ti 0.04827 0.16849 0.85393 1.00000
Co1 Co 0.91807 0.08193 0.25000 1.00000
Co2 Co 0.08193 0.91807 0.75000 1.00000
Co3 Co 0.52172 0.05690 0.32293 1.00000
Co4 Co 0.94310 0.47828 0.17707 1.00000
Co5 Co 0.47828 0.94310 0.67707 1.00000
Co6 Co 0.05690 0.52172 0.82293 1.00000
Co7 Co 0.89557 0.68276 0.32095 1.00000
Co8 Co 0.31724 0.10443 0.17905 1.00000
Co9 Co 0.10443 0.31724 0.67905 1.00000
Co10 Co 0.68276 0.89557 0.82095 1.00000
Co11 Co 0.27069 0.43294 0.32260 1.00000
Co12 Co 0.56706 0.72931 0.17740 1.00000
Co13 Co 0.72931 0.56706 0.67740 1.00000
Co14 Co 0.43294 0.27069 0.82260 1.00000
Co15 Co 0.01461 0.84339 0.95798 1.00000
Co16 Co 0.15661 0.98539 0.54202 1.00000
Co17 Co 0.98539 0.15661 0.04202 1.00000
Co18 Co 0.84339 0.01461 0.45798 1.00000
Pt1 Pt 0.68405 0.18788 0.93803 1.00000
Pt2 Pt 0.81212 0.31595 0.56197 1.00000
Pt3 Pt 0.31595 0.81212 0.06197 1.00000
Pt4 Pt 0.18788 0.68405 0.43803 1.00000
Pt5 Pt 0.64373 0.47583 0.06204 1.00000
Pt6 Pt 0.52417 0.35627 0.43796 1.00000
Pt7 Pt 0.35627 0.52417 0.93796 1.00000
Pt8 Pt 0.47583 0.64373 0.56204 1.00000
