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Ba5(NaPb)2

Alexandria ALEX

Alex-ID: agm009076103 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ba5(NaPb)2
Alex-ID
agm009076103
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
960.51
ų
Cell a
10.8989
Å
Cell b
10.8989
Å
Cell c
9.9510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(NaPb)2
Ba
10.00 · 55.6%
Na
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.2754
eV/atom
Corrected total energy
-44.2940
eV
Raw total energy
-44.2939
eV

Electronic Structure

Indirect band gap
0.0213
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.7151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

BaNa Ba2Pb Na

Computed at

2024-03-07 04:28:01.621947

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: agm009076103).

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 agm009076103
data_agm009076103
_cell_length_a     10.89888
_cell_length_b     10.89888
_cell_length_c     9.95097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.64993
_cell_volume       960.51008
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.96151 0.74524 0.35418 1.00000
  Ba4 Ba 0.25476 0.03849 0.64582 1.00000
  Ba5 Ba 0.75476 0.53849 0.85418 1.00000
  Ba6 Ba 0.46151 0.24524 0.14582 1.00000
  Ba7 Ba 0.03849 0.25476 0.64582 1.00000
  Ba8 Ba 0.74524 0.96151 0.35418 1.00000
  Ba9 Ba 0.24524 0.46151 0.14582 1.00000
  Ba10 Ba 0.53849 0.75476 0.85418 1.00000
  Na1 Na 0.70952 0.29048 0.50000 1.00000
  Na2 Na 0.20952 0.79048 0.00000 1.00000
  Na3 Na 0.29048 0.70952 0.50000 1.00000
  Na4 Na 0.79048 0.20952 0.00000 1.00000
  Pb1 Pb 0.65700 0.65700 0.15685 1.00000
  Pb2 Pb 0.34300 0.34300 0.84315 1.00000
  Pb3 Pb 0.84300 0.84300 0.65685 1.00000
  Pb4 Pb 0.15700 0.15700 0.34315 1.00000
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