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Ba4Na2Ir

Alexandria ALEX

Alex-ID: agm025259409 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Na2Ir
Alex-ID
agm025259409
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.02
ų
Cell a
9.3616
Å
Cell b
9.3616
Å
Cell c
8.8053
Å
α angle
75.45
°
β angle
104.55
°
γ angle
151.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Na2Ir
Ba
4.00 · 57.1%
Na
2.00 · 28.6%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-19.7773
eV
Raw total energy
-19.7773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6846
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_307_spg12

Decomposition

Ba6Na2Ir Na BaIr

Computed at

2025-06-25 06:10:56

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: agm025259409).

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 agm025259409
data_agm025259409
_cell_length_a     9.36162
_cell_length_b     9.36162
_cell_length_c     8.80526
_cell_angle_alpha  75.45077
_cell_angle_beta   104.54923
_cell_angle_gamma  151.90461
_cell_volume       351.02487
_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 0.17093 0.82907 0.11015 1.00000
  Ba2 Ba 0.82907 0.17093 0.88985 1.00000
  Ba3 Ba 0.50736 0.49264 0.76344 1.00000
  Ba4 Ba 0.49264 0.50736 0.23656 1.00000
  Na1 Na 0.16842 0.83158 0.57807 1.00000
  Na2 Na 0.83158 0.16842 0.42193 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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