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TiPdPt4

Alexandria ALEX

Alex-ID: agm003755686 · Space group: C2/m (#12)

Basic Information

Formula
TiPdPt4
Alex-ID
agm003755686
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.31
ų
Cell a
5.5380
Å
Cell b
5.2952
Å
Cell c
7.4924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPdPt4
Ti
2.00 · 16.7%
Pd
2.00 · 16.7%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.4020
eV/atom
Corrected total energy
-79.7042
eV
Raw total energy
-79.7042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.5783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1115_spg12

Decomposition

Ti(Pd3Pt)2 Ti4PdPt15 TiPd2Pt5

Computed at

2022-04-19 07:51:33.717494

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: agm003755686).

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 agm003755686
data_agm003755686
_cell_length_a     5.53805
_cell_length_b     5.29517
_cell_length_c     7.49243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  61.07486
_cell_volume       192.30612
_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 0.25000 0.75000 1.00000
  Ti2 Ti 0.00000 0.75000 0.25000 1.00000
  Pd1 Pd 0.50000 0.25000 0.25020 1.00000
  Pd2 Pd 0.50000 0.75000 0.74980 1.00000
  Pt1 Pt 0.24676 0.48776 0.93577 1.00000
  Pt2 Pt 0.24661 0.48750 0.56464 1.00000
  Pt3 Pt 0.75324 0.01224 0.93577 1.00000
  Pt4 Pt 0.75339 0.51250 0.43536 1.00000
  Pt5 Pt 0.75339 0.01250 0.56464 1.00000
  Pt6 Pt 0.24676 0.98776 0.06423 1.00000
  Pt7 Pt 0.24661 0.98750 0.43536 1.00000
  Pt8 Pt 0.75324 0.51224 0.06423 1.00000
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