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AcPtRh

Alexandria ALEX

Alex-ID: agm005603703 · Space group: Immm (#71)

Basic Information

Formula
AcPtRh
Alex-ID
agm005603703
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.18
ų
Cell a
4.4406
Å
Cell b
6.1256
Å
Cell c
6.1256
Å
α angle
78.04
°
β angle
68.75
°
γ angle
68.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPtRh
Ac
2.00 · 33.3%
Pt
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.8156
eV/atom
Corrected total energy
-39.9896
eV
Raw total energy
-39.9896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
3.5393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_46_spg71

Decomposition

AcPtRh

Computed at

2023-06-18 07:46:45.528834

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: agm005603703).

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 agm005603703
data_agm005603703
_cell_length_a     4.44060
_cell_length_b     6.12557
_cell_length_c     6.12557
_cell_angle_alpha  78.03606
_cell_angle_beta   68.74836
_cell_angle_gamma  68.74837
_cell_volume       144.17809
_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 0.75058 0.74942 0.74942 1.00000
  Ac2 Ac 0.24942 0.25058 0.25058 1.00000
  Pt1 Pt 0.50000 0.66851 0.33149 1.00000
  Pt2 Pt 0.50000 0.33149 0.66851 1.00000
  Rh1 Rh 0.00000 0.83610 0.16390 1.00000
  Rh2 Rh 1.00000 0.16390 0.83610 1.00000
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