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BaAcPb

Alexandria ALEX

Alex-ID: agm005689059 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BaAcPb
Alex-ID
agm005689059
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
266.41
ų
Cell a
5.3014
Å
Cell b
5.3014
Å
Cell c
10.1936
Å
α angle
105.07
°
β angle
105.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcPb
Ba
2.00 · 33.3%
Ac
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.4495
eV/atom
Corrected total energy
-22.1763
eV
Raw total energy
-22.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ac5Pb3 Ba2Pb Ac

Computed at

2023-06-16 21:35:52.857952

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: agm005689059).

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 agm005689059
data_agm005689059
_cell_length_a     5.30137
_cell_length_b     5.30137
_cell_length_c     10.19363
_cell_angle_alpha  105.07205
_cell_angle_beta   105.07204
_cell_angle_gamma  90.00001
_cell_volume       266.41209
_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 0.68028 0.68028 0.36055 1.00000
  Ba2 Ba 0.31972 0.31972 0.63945 1.00000
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.12630 0.12630 0.25260 1.00000
  Pb2 Pb 0.87370 0.87370 0.74740 1.00000
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