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Ac2PdRh

Alexandria ALEX

Alex-ID: agm015473335 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2PdRh
Alex-ID
agm015473335
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.84
ų
Cell a
4.2525
Å
Cell b
4.4049
Å
Cell c
12.2965
Å
α angle
90.00
°
β angle
100.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PdRh
Ac
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.7462
eV/atom
Corrected total energy
-47.4917
eV
Raw total energy
-47.4917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.9228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Ac3Pd2Rh AcRh

Computed at

2025-07-01 09:18:30

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: agm015473335).

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 agm015473335
data_agm015473335
_cell_length_a     4.25254
_cell_length_b     4.40494
_cell_length_c     12.29652
_cell_angle_alpha  90.00000
_cell_angle_beta   100.00110
_cell_angle_gamma  90.00000
_cell_volume       226.84069
_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 0.81382 0.25000 0.62536 1.00000
  Ac2 Ac 0.18618 0.75000 0.37464 1.00000
  Ac3 Ac 0.56975 0.25000 0.13748 1.00000
  Ac4 Ac 0.43025 0.75000 0.86252 1.00000
  Pd1 Pd 0.03972 0.75000 0.07849 1.00000
  Pd2 Pd 0.96028 0.25000 0.92151 1.00000
  Rh1 Rh 0.31542 0.75000 0.62846 1.00000
  Rh2 Rh 0.68458 0.25000 0.37154 1.00000
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