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Ba(AcPb)4

Alexandria ALEX

Alex-ID: agm003594897 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Ba(AcPb)4
Alex-ID
agm003594897
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
837.18
ų
Cell a
6.8000
Å
Cell b
11.0957
Å
Cell c
11.0957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(AcPb)4
Ba
2.00 · 11.1%
Ac
8.00 · 44.4%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2222
eV/atom
Formation energy
-0.3447
eV/atom
Corrected total energy
-72.5849
eV
Raw total energy
-72.5849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
15.1671
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Ba2Ac3Pb4 Ac5Pb4

Computed at

2022-04-04 15:06:21.579541

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: agm003594897).

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 agm003594897
data_agm003594897
_cell_length_a     6.80000
_cell_length_b     11.09573
_cell_length_c     11.09573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       837.18472
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.39601 0.35339 0.88957 1.00000
  Ac2 Ac 0.89601 0.61043 0.85339 1.00000
  Ac3 Ac 0.39601 0.64661 0.11043 1.00000
  Ac4 Ac 0.10399 0.14661 0.61043 1.00000
  Ac5 Ac 0.60399 0.88957 0.64661 1.00000
  Ac6 Ac 0.10399 0.85339 0.38957 1.00000
  Ac7 Ac 0.89601 0.38957 0.14661 1.00000
  Ac8 Ac 0.60399 0.11043 0.35339 1.00000
  Pb1 Pb 0.59484 0.79912 0.34839 1.00000
  Pb2 Pb 0.59484 0.20088 0.65161 1.00000
  Pb3 Pb 0.09484 0.84839 0.70088 1.00000
  Pb4 Pb 0.90516 0.29912 0.84839 1.00000
  Pb5 Pb 0.90516 0.70088 0.15161 1.00000
  Pb6 Pb 0.40516 0.34839 0.20088 1.00000
  Pb7 Pb 0.40516 0.65161 0.79912 1.00000
  Pb8 Pb 0.09484 0.15161 0.29912 1.00000
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