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Ac3InPb3

Alexandria ALEX

Alex-ID: agm003547331 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Ac3InPb3
Alex-ID
agm003547331
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
581.06
ų
Cell a
6.8534
Å
Cell b
9.8945
Å
Cell c
9.8945
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3InPb3
Ac
6.00 · 42.9%
In
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
-0.3283
eV/atom
Corrected total energy
-57.0367
eV
Raw total energy
-57.0367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1951
eV
DOS at Fermi level
5.6240
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ac5Pb4 Ac3Pb4 Ac3In5

Computed at

2022-03-25 09:49:07.014254

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: agm003547331).

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 agm003547331
data_agm003547331
_cell_length_a     6.85341
_cell_length_b     9.89447
_cell_length_c     9.89447
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       581.06155
_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 0.75000 0.68228 0.61679 1.00000
  Ac2 Ac 0.75000 0.38321 0.06549 1.00000
  Ac3 Ac 0.75000 0.93451 0.31772 1.00000
  Ac4 Ac 0.25000 0.31772 0.38321 1.00000
  Ac5 Ac 0.25000 0.61679 0.93451 1.00000
  Ac6 Ac 0.25000 0.06549 0.68228 1.00000
  In1 In 0.25000 0.66667 0.33333 1.00000
  In2 In 0.75000 0.33333 0.66667 1.00000
  Pb1 Pb 0.25000 0.71290 0.65356 1.00000
  Pb2 Pb 0.25000 0.34644 0.05933 1.00000
  Pb3 Pb 0.25000 0.94067 0.28710 1.00000
  Pb4 Pb 0.75000 0.28710 0.34644 1.00000
  Pb5 Pb 0.75000 0.65356 0.94067 1.00000
  Pb6 Pb 0.75000 0.05933 0.71290 1.00000
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