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Ti4Co4Pt3

Alexandria ALEX

Alex-ID: agm009640146 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ti4Co4Pt3
Alex-ID
agm009640146
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.04
ų
Cell a
15.8550
Å
Cell b
15.8550
Å
Cell c
15.8550
Å
α angle
168.66
°
β angle
168.66
°
γ angle
16.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Co4Pt3
Ti
4.00 · 36.4%
Co
4.00 · 36.4%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.5050
eV/atom
Corrected total energy
-83.8942
eV
Raw total energy
-83.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
12.3105
Total magnetisation
3.1230
μB

Additional Information

Prototype ID

A3B4C4_32_spg44

Decomposition

Ti3Co2Pt3 Ti3Co5 TiCo3

Computed at

2024-04-20 19:11:57.104906

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: agm009640146).

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 agm009640146
data_agm009640146
_cell_length_a     15.85502
_cell_length_b     15.85502
_cell_length_c     15.85502
_cell_angle_alpha  168.66198
_cell_angle_beta   168.66198
_cell_angle_gamma  16.06076
_cell_volume       154.03964
_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 0.55310 0.55310 0.00000 1.00000
  Ti2 Ti 0.44690 0.44690 0.00000 1.00000
  Ti3 Ti 0.81493 0.81493 0.00000 1.00000
  Ti4 Ti 0.18507 0.18507 0.00000 1.00000
  Co1 Co 0.08619 0.08619 0.00000 1.00000
  Co2 Co 0.27025 0.27025 0.00000 1.00000
  Co3 Co 0.72975 0.72975 0.00000 1.00000
  Co4 Co 0.91381 0.91381 0.00000 1.00000
  Pt1 Pt 0.63984 0.63984 0.00000 1.00000
  Pt2 Pt 0.36016 0.36016 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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