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Ta7Pt8

Alexandria ALEX

Alex-ID: agm006216618 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ta7Pt8
Alex-ID
agm006216618
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
504.82
ų
Cell a
9.8178
Å
Cell b
9.8178
Å
Cell c
5.2373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta7Pt8
Pt
16.00 · 53.3%
Ta
14.00 · 46.7%

Energy & Stability

Energy above hull
0.2799
eV/atom
Formation energy
-0.3793
eV/atom
Corrected total energy
-274.7256
eV
Raw total energy
-274.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B8_105_spg136

Decomposition

TaPt TaPt2

Computed at

2023-12-02 14:16:16.971655

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: agm006216618).

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 agm006216618
data_agm006216618
_cell_length_a     9.81781
_cell_length_b     9.81781
_cell_length_c     5.23728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.81826
_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
  Pt1 Pt 0.06088 0.26505 0.00000 1.00000
  Pt2 Pt 0.93912 0.73495 0.00000 1.00000
  Pt3 Pt 0.23495 0.56088 0.50000 1.00000
  Pt4 Pt 0.76505 0.43912 0.50000 1.00000
  Pt5 Pt 0.43912 0.76505 0.50000 1.00000
  Pt6 Pt 0.56088 0.23495 0.50000 1.00000
  Pt7 Pt 0.26505 0.06088 0.00000 1.00000
  Pt8 Pt 0.73495 0.93912 0.00000 1.00000
  Pt9 Pt 0.31860 0.31860 0.24848 1.00000
  Pt10 Pt 0.68140 0.68140 0.24848 1.00000
  Pt11 Pt 0.18140 0.81860 0.74848 1.00000
  Pt12 Pt 0.81860 0.18140 0.74848 1.00000
  Pt13 Pt 0.18140 0.81860 0.25152 1.00000
  Pt14 Pt 0.81860 0.18140 0.25152 1.00000
  Pt15 Pt 0.31860 0.31860 0.75152 1.00000
  Pt16 Pt 0.68140 0.68140 0.75152 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ta3 Ta 0.39983 0.60017 0.00000 1.00000
  Ta4 Ta 0.60017 0.39983 0.00000 1.00000
  Ta5 Ta 0.89983 0.89983 0.50000 1.00000
  Ta6 Ta 0.10017 0.10017 0.50000 1.00000
  Ta7 Ta 0.12913 0.53450 0.00000 1.00000
  Ta8 Ta 0.87087 0.46550 0.00000 1.00000
  Ta9 Ta 0.96550 0.62913 0.50000 1.00000
  Ta10 Ta 0.03450 0.37087 0.50000 1.00000
  Ta11 Ta 0.37087 0.03450 0.50000 1.00000
  Ta12 Ta 0.62913 0.96550 0.50000 1.00000
  Ta13 Ta 0.53450 0.12913 0.00000 1.00000
  Ta14 Ta 0.46550 0.87087 0.00000 1.00000
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