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Ac6PdRh2

Alexandria ALEX

Alex-ID: agm003498693 · Space group: C2/m (#12)

Basic Information

Formula
Ac6PdRh2
Alex-ID
agm003498693
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.93
ų
Cell a
5.7700
Å
Cell b
7.5560
Å
Cell c
9.3379
Å
α angle
68.33
°
β angle
72.00
°
γ angle
67.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PdRh2
Ac
6.00 · 66.7%
Pd
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.4466
eV/atom
Corrected total energy
-48.5659
eV
Raw total energy
-48.5659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
8.1505
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

Ac7Pd3 Ac2Rh AcPd

Computed at

2022-03-10 15:13:59.512105

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: agm003498693).

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 agm003498693
data_agm003498693
_cell_length_a     5.77001
_cell_length_b     7.55602
_cell_length_c     9.33793
_cell_angle_alpha  68.33264
_cell_angle_beta   72.00372
_cell_angle_gamma  67.55382
_cell_volume       342.93464
_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 0.69724 0.70375 0.90177 1.00000
  Ac2 Ac 0.30276 0.29625 0.09823 1.00000
  Ac3 Ac 0.98169 0.82150 0.21513 1.00000
  Ac4 Ac 0.35224 0.72693 0.56859 1.00000
  Ac5 Ac 0.01831 0.17850 0.78487 1.00000
  Ac6 Ac 0.64776 0.27307 0.43141 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.18066 0.73667 0.90201 1.00000
  Rh2 Rh 0.81934 0.26333 0.09799 1.00000
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