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Ta3IrPt2

Alexandria ALEX

Alex-ID: agm032165191 · Space group: Immm (#71)

Basic Information

Formula
Ta3IrPt2
Alex-ID
agm032165191
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.58
ų
Cell a
7.5163
Å
Cell b
7.5163
Å
Cell c
7.5163
Å
α angle
148.95
°
β angle
114.86
°
γ angle
73.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3IrPt2
Ta
6.00 · 50.0%
Ir
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.6251
eV/atom
Corrected total energy
-120.6907
eV
Raw total energy
-120.6907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
7.9928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

Ta5IrPt4 Ta2IrPt

Computed at

2024-11-01 09:37:53.265823

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: agm032165191).

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 agm032165191
data_agm032165191
_cell_length_a     7.51633
_cell_length_b     7.51633
_cell_length_c     7.51633
_cell_angle_alpha  148.94867
_cell_angle_beta   114.85903
_cell_angle_gamma  73.91324
_cell_volume       195.58142
_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 0.41984 0.16770 0.25214 1.00000
  Ta2 Ta 0.08444 0.83230 0.25214 1.00000
  Ta3 Ta 0.58016 0.83230 0.74786 1.00000
  Ta4 Ta 0.74590 0.50000 0.24590 1.00000
  Ta5 Ta 0.25410 0.50000 0.75410 1.00000
  Ta6 Ta 0.91556 0.16770 0.74786 1.00000
  Ir1 Ir 0.66752 0.66752 0.00000 1.00000
  Ir2 Ir 0.33248 0.33248 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.16530 0.66530 0.50000 1.00000
  Pt3 Pt 0.83470 0.33470 0.50000 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
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