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Ac3(InPb)2

Alexandria ALEX

Alex-ID: agm005557504 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(InPb)2
Alex-ID
agm005557504
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.13
ų
Cell a
4.9448
Å
Cell b
6.7086
Å
Cell c
8.5750
Å
α angle
109.87
°
β angle
90.00
°
γ angle
111.63
°

Composition

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

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.4714
eV/atom
Corrected total energy
-28.5809
eV
Raw total energy
-28.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_751_spg12

Decomposition

Ac5Pb4 Ac3Pb4 Ac3In5

Computed at

2023-06-07 05:35:51.133957

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: agm005557504).

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 agm005557504
data_agm005557504
_cell_length_a     4.94484
_cell_length_b     6.70861
_cell_length_c     8.57501
_cell_angle_alpha  109.86988
_cell_angle_beta   90.00000
_cell_angle_gamma  111.62585
_cell_volume       246.12728
_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 0.32784 0.65569 0.36749 1.00000
  Ac2 Ac 0.67216 0.34431 0.63251 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  In1 In 0.80996 0.61992 0.06706 1.00000
  In2 In 0.19004 0.38008 0.93294 1.00000
  Pb1 Pb 0.95541 0.91082 0.66645 1.00000
  Pb2 Pb 0.04459 0.08918 0.33355 1.00000
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