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BaAcPb6

Alexandria ALEX

Alex-ID: agm005776774 · Space group: P-6m2 (#187)

Basic Information

Formula
BaAcPb6
Alex-ID
agm005776774
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
269.93
ų
Cell a
6.0021
Å
Cell b
7.2076
Å
Cell c
7.2076
Å
α angle
120.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcPb6
Ba
1.00 · 12.5%
Ac
1.00 · 12.5%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.3497
eV/atom
Corrected total energy
-31.0785
eV
Raw total energy
-31.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

BaPb3 AcPb3

Computed at

2023-07-24 16:12:21.417231

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: agm005776774).

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 agm005776774
data_agm005776774
_cell_length_a     6.00209
_cell_length_b     7.20764
_cell_length_c     7.20764
_cell_angle_alpha  120.03770
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.93241
_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 0.50000 0.41693 0.58307 1.00000
  Ac1 Ac 0.00000 0.08303 0.91697 1.00000
  Pb1 Pb 0.00000 0.05501 0.40293 1.00000
  Pb2 Pb 0.00000 0.59707 0.94499 1.00000
  Pb3 Pb 0.00000 0.59737 0.40263 1.00000
  Pb4 Pb 0.50000 0.44448 0.09688 1.00000
  Pb5 Pb 0.50000 0.90312 0.55552 1.00000
  Pb6 Pb 0.50000 0.90267 0.09733 1.00000
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