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Ac2Zn2Pd5Rh

Alexandria ALEX

Alex-ID: agm005141765 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ac2Zn2Pd5Rh
Alex-ID
agm005141765
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
387.08
ų
Cell a
3.9555
Å
Cell b
9.8924
Å
Cell c
9.8924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zn2Pd5Rh
Ac
4.00 · 20.0%
Zn
4.00 · 20.0%
Pd
10.00 · 50.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
-0.4884
eV/atom
Corrected total energy
-97.9460
eV
Raw total energy
-97.9460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

AcZn2Rh3 AcZn2Pd3 Ac4ZnPd12

Computed at

2022-07-15 06:41:56.220096

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: agm005141765).

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 agm005141765
data_agm005141765
_cell_length_a     3.95545
_cell_length_b     9.89240
_cell_length_c     9.89240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.07927
_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 0.00000 0.68740 0.18740 1.00000
  Ac2 Ac 0.00000 0.31260 0.81260 1.00000
  Ac3 Ac 0.00000 0.18740 0.31260 1.00000
  Ac4 Ac 0.00000 0.81260 0.68740 1.00000
  Zn1 Zn 0.00000 0.11031 0.61031 1.00000
  Zn2 Zn 0.00000 0.88969 0.38969 1.00000
  Zn3 Zn 0.00000 0.61031 0.88969 1.00000
  Zn4 Zn 0.00000 0.38969 0.11031 1.00000
  Pd1 Pd 0.50000 0.20761 0.05889 1.00000
  Pd2 Pd 0.50000 0.79239 0.94111 1.00000
  Pd3 Pd 0.50000 0.05889 0.79239 1.00000
  Pd4 Pd 0.50000 0.70761 0.44111 1.00000
  Pd5 Pd 0.50000 0.94111 0.20761 1.00000
  Pd6 Pd 0.50000 0.29239 0.55889 1.00000
  Pd7 Pd 0.50000 0.55889 0.70761 1.00000
  Pd8 Pd 0.50000 0.44111 0.29239 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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