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Tc8Pt

Alexandria ALEX

Alex-ID: agm005502335 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc8Pt
Alex-ID
agm005502335
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.16
ų
Cell a
6.1437
Å
Cell b
6.1437
Å
Cell c
6.1437
Å
α angle
95.76
°
β angle
95.76
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc8Pt
Tc
8.00 · 88.9%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-88.9610
eV
Raw total energy
-88.9610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
10.1697
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Tc3Pt Tc

Computed at

2023-03-19 15:45:01.536971

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: agm005502335).

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 agm005502335
data_agm005502335
_cell_length_a     6.14371
_cell_length_b     6.14371
_cell_length_c     6.14371
_cell_angle_alpha  95.75777
_cell_angle_beta   95.75777
_cell_angle_gamma  143.06845
_cell_volume       132.16300
_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 0.33578 0.00000 0.33578 1.00000
  Tc2 Tc 0.66422 0.00000 0.66422 1.00000
  Tc3 Tc 0.00000 0.66422 0.66422 1.00000
  Tc4 Tc 0.32957 0.67043 0.00000 1.00000
  Tc5 Tc 0.67043 0.67043 0.34087 1.00000
  Tc6 Tc 0.00000 0.33578 0.33578 1.00000
  Tc7 Tc 0.32957 0.32957 0.65913 1.00000
  Tc8 Tc 0.67043 0.32957 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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