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Th2Ni2Pt5Rh

Alexandria ALEX

Alex-ID: agm033325089 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2Ni2Pt5Rh
Alex-ID
agm033325089
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
346.91
ų
Cell a
9.2089
Å
Cell b
9.2089
Å
Cell c
4.0907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ni2Pt5Rh
Th
4.00 · 20.0%
Ni
4.00 · 20.0%
Pt
10.00 · 50.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.7990
eV/atom
Corrected total energy
-144.3888
eV
Raw total energy
-144.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
20.2347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Th2Pt5Rh Ni

Computed at

2024-11-08 00:35:36.458615

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: agm033325089).

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 agm033325089
data_agm033325089
_cell_length_a     9.20891
_cell_length_b     9.20891
_cell_length_c     4.09071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.90856
_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 0.81908 0.31908 0.00000 1.00000
  Th2 Th 0.18092 0.68092 0.00000 1.00000
  Th3 Th 0.68092 0.81908 0.00000 1.00000
  Th4 Th 0.31908 0.18092 0.00000 1.00000
  Ni1 Ni 0.38152 0.88152 0.00000 1.00000
  Ni2 Ni 0.61848 0.11848 0.00000 1.00000
  Ni3 Ni 0.11848 0.38152 0.00000 1.00000
  Ni4 Ni 0.88152 0.61848 0.00000 1.00000
  Pt1 Pt 0.93414 0.79374 0.50000 1.00000
  Pt2 Pt 0.06586 0.20626 0.50000 1.00000
  Pt3 Pt 0.20626 0.93414 0.50000 1.00000
  Pt4 Pt 0.56586 0.29374 0.50000 1.00000
  Pt5 Pt 0.79374 0.06586 0.50000 1.00000
  Pt6 Pt 0.43414 0.70626 0.50000 1.00000
  Pt7 Pt 0.29374 0.43414 0.50000 1.00000
  Pt8 Pt 0.70626 0.56586 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.50000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
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