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Ac4InPb2

Alexandria ALEX

Alex-ID: agm003444537 · Space group: C2/m (#12)

Basic Information

Formula
Ac4InPb2
Alex-ID
agm003444537
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.23
ų
Cell a
4.7426
Å
Cell b
8.6341
Å
Cell c
8.7412
Å
α angle
117.84
°
β angle
105.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4InPb2
Ac
4.00 · 57.1%
In
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2382
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-28.4249
eV
Raw total energy
-28.4249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4902
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Ac5In3 Ac4Pb3 AcIn

Computed at

2022-02-17 19:35:43.904356

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: agm003444537).

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 agm003444537
data_agm003444537
_cell_length_a     4.74255
_cell_length_b     8.63408
_cell_length_c     8.74120
_cell_angle_alpha  117.84233
_cell_angle_beta   105.74020
_cell_angle_gamma  90.00000
_cell_volume       301.23318
_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 0.87069 0.21675 0.74139 1.00000
  Ac2 Ac 0.12931 0.78325 0.25861 1.00000
  Ac3 Ac 0.61798 0.32997 0.23595 1.00000
  Ac4 Ac 0.38202 0.67003 0.76405 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.76761 0.76850 0.53523 1.00000
  Pb2 Pb 0.23239 0.23150 0.46477 1.00000
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