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Ac2PdRh2

Alexandria ALEX

Alex-ID: agm003403604 · Space group: C2/m (#12)

Basic Information

Formula
Ac2PdRh2
Alex-ID
agm003403604
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.00
ų
Cell a
4.3976
Å
Cell b
6.0697
Å
Cell c
10.2958
Å
α angle
83.27
°
β angle
77.67
°
γ angle
68.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PdRh2
Ac
4.00 · 40.0%
Pd
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.6049
eV/atom
Corrected total energy
-62.2742
eV
Raw total energy
-62.2742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
6.9619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

Ac3Pd5 AcRh2 AcRh

Computed at

2022-02-11 19:42:41.535492

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: agm003403604).

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 agm003403604
data_agm003403604
_cell_length_a     4.39755
_cell_length_b     6.06966
_cell_length_c     10.29583
_cell_angle_alpha  83.26987
_cell_angle_beta   77.66895
_cell_angle_gamma  68.76114
_cell_volume       249.99796
_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 0.69696 0.24962 0.35646 1.00000
  Ac2 Ac 0.90553 0.29160 0.89734 1.00000
  Ac3 Ac 0.30304 0.75038 0.64353 1.00000
  Ac4 Ac 0.09447 0.70840 0.10266 1.00000
  Pd1 Pd 0.58146 0.14791 0.68917 1.00000
  Pd2 Pd 0.41854 0.85209 0.31083 1.00000
  Rh1 Rh 0.03912 0.33293 0.58883 1.00000
  Rh2 Rh 0.63457 0.83075 0.90011 1.00000
  Rh3 Rh 0.96088 0.66707 0.41117 1.00000
  Rh4 Rh 0.36543 0.16925 0.09989 1.00000
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