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Ca(Ac3Pb2)2

Alexandria ALEX

Alex-ID: agm003662630 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Ac3Pb2)2
Alex-ID
agm003662630
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
483.28
ų
Cell a
8.8932
Å
Cell b
8.8932
Å
Cell c
8.8932
Å
α angle
86.96
°
β angle
121.77
°
γ angle
121.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ac3Pb2)2
Ca
1.00 · 9.1%
Ac
6.00 · 54.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2618
eV/atom
Formation energy
-0.2350
eV/atom
Corrected total energy
-44.0710
eV
Raw total energy
-44.0710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.1681
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ac5Pb3 Ca2(AcPb)3 Ac

Computed at

2022-04-08 10:52:05.794370

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: agm003662630).

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 agm003662630
data_agm003662630
_cell_length_a     8.89319
_cell_length_b     8.89319
_cell_length_c     8.89319
_cell_angle_alpha  86.95580
_cell_angle_beta   121.77286
_cell_angle_gamma  121.77286
_cell_volume       483.27537
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.00000 0.82784 0.51102 1.00000
  Ac2 Ac 0.00000 0.51102 0.82784 1.00000
  Ac3 Ac 0.68318 0.17216 0.17216 1.00000
  Ac4 Ac 0.50000 0.00000 0.50000 1.00000
  Ac5 Ac 0.31682 0.48898 0.48898 1.00000
  Ac6 Ac 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 1.00000 0.17647 0.62923 1.00000
  Pb2 Pb 0.54724 0.37077 0.37077 1.00000
  Pb3 Pb 1.00000 0.62923 0.17647 1.00000
  Pb4 Pb 0.45276 0.82353 0.82353 1.00000
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