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Ac8Pt3Rh2

Alexandria ALEX

Alex-ID: agm010222822 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Pt3Rh2
Alex-ID
agm010222822
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.63
ų
Cell a
8.3135
Å
Cell b
8.3135
Å
Cell c
7.4412
Å
α angle
89.62
°
β angle
89.62
°
γ angle
64.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pt3Rh2
Ac
8.00 · 61.5%
Pt
3.00 · 23.1%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.7738
eV/atom
Corrected total energy
-75.8944
eV
Raw total energy
-75.8944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
9.5483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_274_spg12

Decomposition

Ac4Pt3 Ac2Rh

Computed at

2024-05-10 14:05:57.596964

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: agm010222822).

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 agm010222822
data_agm010222822
_cell_length_a     8.31352
_cell_length_b     8.31352
_cell_length_c     7.44117
_cell_angle_alpha  89.61934
_cell_angle_beta   89.61934
_cell_angle_gamma  64.10127
_cell_volume       462.62786
_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 0.37946 0.37946 0.66978 1.00000
  Ac2 Ac 0.62054 0.62054 0.33022 1.00000
  Ac3 Ac 0.87971 0.87971 0.67224 1.00000
  Ac4 Ac 0.12029 0.12029 0.32776 1.00000
  Ac5 Ac 0.88954 0.37328 0.83461 1.00000
  Ac6 Ac 0.37328 0.88954 0.83461 1.00000
  Ac7 Ac 0.62672 0.11046 0.16539 1.00000
  Ac8 Ac 0.11046 0.62672 0.16539 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.25346 0.74654 0.50000 1.00000
  Pt3 Pt 0.74654 0.25346 0.50000 1.00000
  Rh1 Rh 0.73965 0.73965 0.00072 1.00000
  Rh2 Rh 0.26035 0.26035 0.99928 1.00000
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