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Ac4PtRh2

Alexandria ALEX

Alex-ID: agm035606239 · Space group: I-42d (#122)

Basic Information

Formula
Ac4PtRh2
Alex-ID
agm035606239
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
413.81
ų
Cell a
8.1313
Å
Cell b
8.1313
Å
Cell c
8.1313
Å
α angle
109.08
°
β angle
109.08
°
γ angle
110.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PtRh2
Ac
8.00 · 57.1%
Pt
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.7729
eV/atom
Corrected total energy
-85.2696
eV
Raw total energy
-85.2696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Ac8Pt6Rh Ac6Rh5 Ac3Rh2

Computed at

2024-11-01 02:57:27.933338

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: agm035606239).

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 agm035606239
data_agm035606239
_cell_length_a     8.13133
_cell_length_b     8.13133
_cell_length_c     8.13133
_cell_angle_alpha  109.07862
_cell_angle_beta   109.07862
_cell_angle_gamma  110.25930
_cell_volume       413.81073
_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
  Ac1 Ac 0.38026 0.01419 0.25150 1.00000
  Ac2 Ac 0.86974 0.62123 0.13393 1.00000
  Ac3 Ac 0.76270 0.12877 0.74850 1.00000
  Ac4 Ac 0.87123 0.61974 0.63393 1.00000
  Ac5 Ac 0.98581 0.23730 0.36607 1.00000
  Ac6 Ac 0.48730 0.73581 0.86607 1.00000
  Ac7 Ac 0.26419 0.13026 0.75150 1.00000
  Ac8 Ac 0.37877 0.51270 0.24850 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.12500 0.50523 0.88023 1.00000
  Rh2 Rh 0.62500 0.24477 0.11977 1.00000
  Rh3 Rh 0.75523 0.87500 0.38023 1.00000
  Rh4 Rh 0.49477 0.37500 0.61977 1.00000
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