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Ba2In2Sb4Pb

Alexandria ALEX

Alex-ID: agm004560992 · Space group: C2/m (#12)

Basic Information

Formula
Ba2In2Sb4Pb
Alex-ID
agm004560992
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.44
ų
Cell a
5.3287
Å
Cell b
9.0158
Å
Cell c
7.2270
Å
α angle
109.68
°
β angle
90.02
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In2Sb4Pb
Ba
2.00 · 22.2%
In
2.00 · 22.2%
Sb
4.00 · 44.4%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.4974
eV/atom
Corrected total energy
-34.0594
eV
Raw total energy
-34.0594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
1.4633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

Ba(InSb)2 BaSb2 Ba(SbPb)2

Computed at

2022-06-20 08:21:33.619879

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: agm004560992).

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 agm004560992
data_agm004560992
_cell_length_a     5.32875
_cell_length_b     9.01577
_cell_length_c     7.22696
_cell_angle_alpha  109.68393
_cell_angle_beta   90.01560
_cell_angle_gamma  107.15909
_cell_volume       310.44093
_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 0.86554 0.73066 0.39705 1.00000
  Ba2 Ba 0.13446 0.26934 0.60295 1.00000
  In1 In 0.33667 0.67370 0.99339 1.00000
  In2 In 0.66333 0.32630 0.00661 1.00000
  Sb1 Sb 0.79407 0.58875 0.80444 1.00000
  Sb2 Sb 0.20593 0.41125 0.19556 1.00000
  Sb3 Sb 0.50554 0.01127 0.28750 1.00000
  Sb4 Sb 0.49446 0.98873 0.71250 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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