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TcPt3Rh2

Alexandria ALEX

Alex-ID: agm003407724 · Space group: P2_1/m (#11)

Basic Information

Formula
TcPt3Rh2
Alex-ID
agm003407724
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
178.87
ų
Cell a
3.8804
Å
Cell b
5.5548
Å
Cell c
8.2985
Å
α angle
90.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPt3Rh2
Tc
2.00 · 16.7%
Pt
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-87.6530
eV
Raw total energy
-87.6530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_896_spg11

Decomposition

TcPt3 TcPt5Rh6 TcPt2Rh

Computed at

2022-02-23 01:03:57.483431

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: agm003407724).

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 agm003407724
data_agm003407724
_cell_length_a     3.88037
_cell_length_b     5.55481
_cell_length_c     8.29853
_cell_angle_alpha  90.27997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.87015
_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 0.25000 0.87381 0.75394 1.00000
  Tc2 Tc 0.75000 0.12619 0.24606 1.00000
  Pt1 Pt 0.75000 0.12051 0.58277 1.00000
  Pt2 Pt 0.25000 0.87949 0.41723 1.00000
  Pt3 Pt 0.75000 0.63119 0.25266 1.00000
  Pt4 Pt 0.25000 0.36881 0.74734 1.00000
  Pt5 Pt 0.25000 0.37237 0.08955 1.00000
  Pt6 Pt 0.75000 0.62763 0.91045 1.00000
  Rh1 Rh 0.25000 0.37128 0.41061 1.00000
  Rh2 Rh 0.75000 0.62872 0.58939 1.00000
  Rh3 Rh 0.75000 0.11553 0.91898 1.00000
  Rh4 Rh 0.25000 0.88447 0.08102 1.00000
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