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ThAs2PtRh5

Alexandria ALEX

Alex-ID: agm005148490 · Space group: P4/mmm (#123)

Basic Information

Formula
ThAs2PtRh5
Alex-ID
agm005148490
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
154.95
ų
Cell a
4.1794
Å
Cell b
4.1794
Å
Cell c
8.8706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAs2PtRh5
Th
1.00 · 11.1%
As
2.00 · 22.2%
Pt
1.00 · 11.1%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3224
eV/atom
Formation energy
-0.3769
eV/atom
Corrected total energy
-62.9590
eV
Raw total energy
-62.9590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

Th2AsRh6 Th2As4Rh7 ThPt2Rh AsRh2

Computed at

2023-01-06 14:59:25.649109

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: agm005148490).

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 agm005148490
data_agm005148490
_cell_length_a     4.17940
_cell_length_b     4.17940
_cell_length_c     8.87063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.94691
_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 0.50000 1.00000
  As1 As 0.50000 0.50000 0.13372 1.00000
  As2 As 0.50000 0.50000 0.86628 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.26035 1.00000
  Rh2 Rh 0.50000 0.00000 0.26035 1.00000
  Rh3 Rh 0.00000 0.50000 0.73965 1.00000
  Rh4 Rh 0.50000 0.00000 0.73965 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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