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TcPt6Rh

Alexandria ALEX

Alex-ID: agm005756338 · Space group: C2/m (#12)

Basic Information

Formula
TcPt6Rh
Alex-ID
agm005756338
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.14
ų
Cell a
3.9206
Å
Cell b
4.8343
Å
Cell c
7.3737
Å
α angle
77.26
°
β angle
74.58
°
γ angle
66.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPt6Rh
Tc
1.00 · 12.5%
Pt
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.0536
eV/atom
Corrected total energy
-54.6747
eV
Raw total energy
-54.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
9.9519
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

TcPt3 TcPt5Rh6 Pt

Computed at

2023-07-25 05:17:21.985579

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: agm005756338).

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 agm005756338
data_agm005756338
_cell_length_a     3.92056
_cell_length_b     4.83435
_cell_length_c     7.37368
_cell_angle_alpha  77.26404
_cell_angle_beta   74.58268
_cell_angle_gamma  66.07812
_cell_volume       122.14331
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25116 0.87092 0.62677 1.00000
  Pt2 Pt 0.50238 0.24084 0.75440 1.00000
  Pt3 Pt 0.25047 0.37642 0.12263 1.00000
  Pt4 Pt 0.49762 0.75916 0.24560 1.00000
  Pt5 Pt 0.74884 0.12908 0.37323 1.00000
  Pt6 Pt 0.74953 0.62358 0.87737 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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