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ThPt2Rh3

Alexandria ALEX

Alex-ID: agm033465010 · Space group: P6/mmm (#191)

Basic Information

Formula
ThPt2Rh3
Alex-ID
agm033465010
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
108.08
ų
Cell a
5.3237
Å
Cell b
5.3237
Å
Cell c
4.4032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPt2Rh3
Th
1.00 · 16.7%
Pt
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.6296
eV/atom
Corrected total energy
-45.4307
eV
Raw total energy
-45.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

ThPt2Rh Rh

Computed at

2024-09-13 13:22:39.163668

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: agm033465010).

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 agm033465010
data_agm033465010
_cell_length_a     5.32368
_cell_length_b     5.32368
_cell_length_c     4.40323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.07541
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
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