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Ac3(PdPb)2

Alexandria ALEX

Alex-ID: agm009472045 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac3(PdPb)2
Alex-ID
agm009472045
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.27
ų
Cell a
12.3876
Å
Cell b
12.3876
Å
Cell c
4.1256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PdPb)2
Ac
3.00 · 42.9%
Pd
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.7053
eV/atom
Corrected total energy
-35.0650
eV
Raw total energy
-35.0650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Ac5Pb4 Ac3Pb4 Ac2Pd2Pb

Computed at

2024-05-15 06:47:17.557115

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: agm009472045).

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 agm009472045
data_agm009472045
_cell_length_a     12.38755
_cell_length_b     12.38755
_cell_length_c     4.12560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.12044
_cell_volume       215.27465
_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 0.17430 0.82570 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.82570 0.17430 0.00000 1.00000
  Pd1 Pd 0.28873 0.71127 0.50000 1.00000
  Pd2 Pd 0.71127 0.28873 0.50000 1.00000
  Pb1 Pb 0.41296 0.58704 0.50000 1.00000
  Pb2 Pb 0.58704 0.41296 0.50000 1.00000
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