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TcPt3Rh

Alexandria ALEX

Alex-ID: agm005753493 · Space group: P2_1/m (#11)

Basic Information

Formula
TcPt3Rh
Alex-ID
agm005753493
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
162.23
ų
Cell a
3.8347
Å
Cell b
5.4685
Å
Cell c
7.8805
Å
α angle
79.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPt3Rh
Tc
2.00 · 20.0%
Pt
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2120
eV/atom
Formation energy
0.0931
eV/atom
Corrected total energy
-71.0318
eV
Raw total energy
-71.0318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
13.5425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8446_spg11

Decomposition

TcPt3 TcPt5Rh6 TcPt2Rh

Computed at

2023-07-06 02:05:24.521153

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: agm005753493).

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 agm005753493
data_agm005753493
_cell_length_a     3.83473
_cell_length_b     5.46853
_cell_length_c     7.88055
_cell_angle_alpha  79.01848
_cell_angle_beta   90.00008
_cell_angle_gamma  90.00000
_cell_volume       162.23154
_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 0.75000 0.85677 0.59131 1.00000
  Tc2 Tc 0.25000 0.14323 0.40869 1.00000
  Pt1 Pt 0.75000 0.35083 0.58764 1.00000
  Pt2 Pt 0.25000 0.05591 0.76560 1.00000
  Pt3 Pt 0.75000 0.76100 0.94097 1.00000
  Pt4 Pt 0.25000 0.64917 0.41236 1.00000
  Pt5 Pt 0.25000 0.23900 0.05903 1.00000
  Pt6 Pt 0.75000 0.94409 0.23440 1.00000
  Rh1 Rh 0.75000 0.44000 0.23139 1.00000
  Rh2 Rh 0.25000 0.56000 0.76861 1.00000
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