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Ta5(Ir2Pt)2

Alexandria ALEX

Alex-ID: agm005671389 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ta5(Ir2Pt)2
Alex-ID
agm005671389
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
367.72
ų
Cell a
3.7681
Å
Cell b
6.3872
Å
Cell c
15.2786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(Ir2Pt)2
Ta
10.00 · 45.5%
Ir
8.00 · 36.4%
Pt
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-0.4535
eV/atom
Corrected total energy
-223.7431
eV
Raw total energy
-223.7431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_650_spg55

Decomposition

TaIr2 Ta2IrPt

Computed at

2023-06-22 16:11:58.830599

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: agm005671389).

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 agm005671389
data_agm005671389
_cell_length_a     3.76812
_cell_length_b     6.38715
_cell_length_c     15.27858
_cell_angle_alpha  89.99992
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.71841
_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 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.30546 0.18805 1.00000
  Ta4 Ta 0.00000 0.69454 0.81195 1.00000
  Ta5 Ta 0.00000 0.80546 0.31195 1.00000
  Ta6 Ta 0.00000 0.19454 0.68805 1.00000
  Ta7 Ta 0.00000 0.38991 0.41376 1.00000
  Ta8 Ta 0.00000 0.61009 0.58624 1.00000
  Ta9 Ta 0.00000 0.88991 0.08624 1.00000
  Ta10 Ta 0.00000 0.11009 0.91376 1.00000
  Ir1 Ir 0.50000 0.30288 0.54618 1.00000
  Ir2 Ir 0.50000 0.69712 0.45382 1.00000
  Ir3 Ir 0.50000 0.80288 0.95382 1.00000
  Ir4 Ir 0.50000 0.19712 0.04618 1.00000
  Ir5 Ir 0.50000 0.40273 0.87414 1.00000
  Ir6 Ir 0.50000 0.59727 0.12586 1.00000
  Ir7 Ir 0.50000 0.90273 0.62586 1.00000
  Ir8 Ir 0.50000 0.09727 0.37414 1.00000
  Pt1 Pt 0.50000 0.49397 0.29372 1.00000
  Pt2 Pt 0.50000 0.50603 0.70628 1.00000
  Pt3 Pt 0.50000 0.99396 0.20628 1.00000
  Pt4 Pt 0.50000 0.00604 0.79372 1.00000
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