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Ac7(AgPb)2

Alexandria ALEX

Alex-ID: agm003323964 · Space group: Cmmm (#65)

Basic Information

Formula
Ac7(AgPb)2
Alex-ID
agm003323964
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
436.91
ų
Cell a
7.6479
Å
Cell b
7.8386
Å
Cell c
7.6479
Å
α angle
89.99
°
β angle
107.65
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7(AgPb)2
Ac
7.00 · 63.6%
Ag
2.00 · 18.2%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-42.6723
eV
Raw total energy
-42.6723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3016
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Ac5Pb3 Ac AcAg

Computed at

2022-01-24 00:34:03.955270

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: agm003323964).

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 agm003323964
data_agm003323964
_cell_length_a     7.64794
_cell_length_b     7.83862
_cell_length_c     7.64794
_cell_angle_alpha  89.99274
_cell_angle_beta   107.64810
_cell_angle_gamma  90.00726
_cell_volume       436.91017
_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 0.00015 0.27283 0.50018 1.00000
  Ac2 Ac 0.50018 0.72717 0.00015 1.00000
  Ac3 Ac 0.99985 0.72717 0.49982 1.00000
  Ac4 Ac 0.49982 0.27283 0.99985 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Ac6 Ac 0.49993 0.75631 0.50007 1.00000
  Ac7 Ac 0.50007 0.24369 0.49993 1.00000
  Ag1 Ag 0.71778 0.00014 0.28222 1.00000
  Ag2 Ag 0.28222 0.99986 0.71778 1.00000
  Pb1 Pb 0.82442 0.50000 0.82442 1.00000
  Pb2 Pb 0.17558 0.50000 0.17558 1.00000
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