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Ac3AgPd2

Alexandria ALEX

Alex-ID: agm005823976 · Space group: Cmmm (#65)

Basic Information

Formula
Ac3AgPd2
Alex-ID
agm005823976
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.10
ų
Cell a
4.1998
Å
Cell b
4.6611
Å
Cell c
9.9356
Å
α angle
90.00
°
β angle
102.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3AgPd2
Ac
3.00 · 50.0%
Ag
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.4240
eV/atom
Corrected total energy
-28.1060
eV
Raw total energy
-28.1060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0731
eV
DOS at Fermi level
5.5105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_69_spg65

Decomposition

AcAg AcPd

Computed at

2023-08-24 02:33:57.867003

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: agm005823976).

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 agm005823976
data_agm005823976
_cell_length_a     4.19979
_cell_length_b     4.66105
_cell_length_c     9.93559
_cell_angle_alpha  90.00000
_cell_angle_beta   102.20153
_cell_angle_gamma  90.00000
_cell_volume       190.09997
_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 0.34072 0.00000 0.68144 1.00000
  Ac2 Ac 0.65928 0.00000 0.31856 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.11855 0.50000 0.23710 1.00000
  Pd2 Pd 0.88145 0.50000 0.76290 1.00000
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