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TiCrPt6

Alexandria ALEX

Alex-ID: agm070175540 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TiCrPt6
Alex-ID
agm070175540
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.89
ų
Cell a
5.5737
Å
Cell b
5.5737
Å
Cell c
3.9235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCrPt6
Ti
1.00 · 12.5%
Cr
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.5391
eV/atom
Corrected total energy
-58.3590
eV
Raw total energy
-58.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.8114
Total magnetisation
3.1451
μB

Additional Information

Prototype ID

ABC6_818_spg25

Decomposition

TiCr2Pt9 Ti4CrPt15

Computed at

2024-08-05 04:01:17.825619

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: agm070175540).

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 agm070175540
data_agm070175540
_cell_length_a     5.57370
_cell_length_b     5.57370
_cell_length_c     3.92350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.88806
_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 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.75131 0.24869 0.00000 1.00000
  Pt2 Pt 0.24869 0.75131 0.00000 1.00000
  Pt3 Pt 0.75131 0.75131 0.00000 1.00000
  Pt4 Pt 0.24869 0.24869 0.00000 1.00000
  Pt5 Pt 0.50000 0.00000 0.50000 1.00000
  Pt6 Pt 0.00000 0.50000 0.50000 1.00000
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