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Ba3NaSb2H

Alexandria ALEX

Alex-ID: agm006740945 · Space group: Immm (#71)

Basic Information

Formula
Ba3NaSb2H
Alex-ID
agm006740945
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.52
ų
Cell a
9.9760
Å
Cell b
9.9760
Å
Cell c
5.0054
Å
α angle
75.48
°
β angle
104.52
°
γ angle
149.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaSb2H
Ba
3.00 · 42.9%
Na
1.00 · 14.3%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.8646
eV/atom
Corrected total energy
-24.6242
eV
Raw total energy
-24.6242
eV

Electronic Structure

Indirect band gap
0.4337
eV
Direct band gap
0.4337
eV
DOS at Fermi level
0.0056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_182_spg12

Decomposition

Ba2SbH BaNaSb

Computed at

2025-04-18 02:17:03

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: agm006740945).

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 agm006740945
data_agm006740945
_cell_length_a     9.97597
_cell_length_b     9.97597
_cell_length_c     5.00542
_cell_angle_alpha  75.47723
_cell_angle_beta   104.52277
_cell_angle_gamma  149.44716
_cell_volume       244.51550
_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 0.17393 0.82607 0.67375 1.00000
  Ba3 Ba 0.82607 0.17393 0.32625 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.63473 0.36527 0.13446 1.00000
  Sb2 Sb 0.36527 0.63473 0.86554 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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