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Tc2IrPt

Alexandria ALEX

Alex-ID: agm005709398 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Tc2IrPt
Alex-ID
agm005709398
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
118.11
ų
Cell a
2.7383
Å
Cell b
2.7382
Å
Cell c
15.7529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2IrPt
Tc
4.00 · 50.0%
Ir
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-72.4960
eV
Raw total energy
-72.4959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
7.6361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5722_spg129

Decomposition

Tc3Pt4 Tc3Pt TcIr

Computed at

2023-07-13 16:10:32.154221

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: agm005709398).

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 agm005709398
data_agm005709398
_cell_length_a     2.73826
_cell_length_b     2.73821
_cell_length_c     15.75295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00014
_cell_angle_gamma  90.00000
_cell_volume       118.11432
_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
  Tc1 Tc 0.24989 0.25000 0.69376 1.00000
  Tc2 Tc 0.75011 0.75000 0.30624 1.00000
  Tc3 Tc 0.24998 0.25000 0.94125 1.00000
  Tc4 Tc 0.75002 0.75000 0.05875 1.00000
  Ir1 Ir 0.25008 0.25000 0.18697 1.00000
  Ir2 Ir 0.74992 0.75000 0.81303 1.00000
  Pt1 Pt 0.25011 0.25000 0.43072 1.00000
  Pt2 Pt 0.74989 0.75000 0.56928 1.00000
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