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TaTi4Pt7

Alexandria ALEX

Alex-ID: agm003664587 · Space group: C2/m (#12)

Basic Information

Formula
TaTi4Pt7
Alex-ID
agm003664587
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.79
ų
Cell a
4.8022
Å
Cell b
8.4674
Å
Cell c
5.8586
Å
α angle
79.54
°
β angle
65.80
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi4Pt7
Ta
1.00 · 8.3%
Ti
4.00 · 33.3%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3024
eV/atom
Formation energy
-0.5753
eV/atom
Corrected total energy
-92.9527
eV
Raw total energy
-92.9527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

TiPt Ti3Pt5 TaPt

Computed at

2022-04-20 15:28:39.150760

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: agm003664587).

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 agm003664587
data_agm003664587
_cell_length_a     4.80222
_cell_length_b     8.46739
_cell_length_c     5.85856
_cell_angle_alpha  79.53570
_cell_angle_beta   65.80477
_cell_angle_gamma  73.52651
_cell_volume       207.79249
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.58841 0.22770 0.59549 1.00000
  Ti2 Ti 0.41159 0.77230 0.40451 1.00000
  Ti3 Ti 0.74504 0.66564 0.84428 1.00000
  Ti4 Ti 0.25496 0.33436 0.15572 1.00000
  Pt1 Pt 0.78538 0.90851 0.52072 1.00000
  Pt2 Pt 0.21462 0.09149 0.47928 1.00000
  Pt3 Pt 0.06960 0.67492 0.18588 1.00000
  Pt4 Pt 0.93040 0.32508 0.81412 1.00000
  Pt5 Pt 0.36143 0.53678 0.74036 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.63857 0.46322 0.25964 1.00000
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