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Ba3(NaSb)4

Alexandria ALEX

Alex-ID: agm005707517 · Space group: Immm (#71)

Basic Information

Formula
Ba3(NaSb)4
Alex-ID
agm005707517
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.66
ų
Cell a
5.2392
Å
Cell b
8.2308
Å
Cell c
9.9236
Å
α angle
114.50
°
β angle
105.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(NaSb)4
Ba
3.00 · 27.3%
Na
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.7587
eV/atom
Corrected total energy
-35.8794
eV
Raw total energy
-35.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
2.4034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Ba2Sb3 BaNaSb Na3Sb

Computed at

2023-06-29 21:14:08.030966

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: agm005707517).

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 agm005707517
data_agm005707517
_cell_length_a     5.23922
_cell_length_b     8.23080
_cell_length_c     9.92359
_cell_angle_alpha  114.50098
_cell_angle_beta   105.30625
_cell_angle_gamma  90.00000
_cell_volume       372.65529
_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 0.12761 0.12761 0.25522 1.00000
  Ba2 Ba 0.87239 0.87239 0.74478 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.32486 0.12705 0.64972 1.00000
  Na2 Na 0.67514 0.47733 0.35028 1.00000
  Na3 Na 0.67514 0.87295 0.35028 1.00000
  Na4 Na 0.32486 0.52267 0.64972 1.00000
  Sb1 Sb 0.21112 0.71112 0.42223 1.00000
  Sb2 Sb 0.78888 0.28888 0.57777 1.00000
  Sb3 Sb 0.50000 0.82286 1.00000 1.00000
  Sb4 Sb 0.50000 0.17714 0.00000 1.00000
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