Navigation

HEAS Data Platform · Materials Science Database

Ba6Na2As2Ir2O17

Alexandria ALEX

Alex-ID: agm010160944 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ba6Na2As2Ir2O17
Alex-ID
agm010160944
Elements
5
Sites
58
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
914.64
ų
Cell a
5.9349
Å
Cell b
5.9349
Å
Cell c
29.9842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Na2As2Ir2O17
Ba
12.00 · 20.7%
Na
4.00 · 6.9%
As
4.00 · 6.9%
Ir
4.00 · 6.9%
O
34.00 · 58.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3969
eV/atom
Corrected total energy
-389.9894
eV
Raw total energy
-366.1115
eV

Electronic Structure

Indirect band gap
0.0275
eV
Direct band gap
0.0303
eV
DOS at Fermi level
23.8283
Total magnetisation
3.3931
μB

Additional Information

Prototype ID

A2B2C2D6E17_0_spg194

Decomposition

Ba6Na2As2Ir2O17

Computed at

2024-05-31 10:16:29.919213

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: agm010160944).

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 agm010160944
data_agm010160944
_cell_length_a     5.93490
_cell_length_b     5.93490
_cell_length_c     29.98415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       914.63773
_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 0.33333 0.66667 0.32315 1.00000
  Ba2 Ba 0.33333 0.66667 0.90684 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.00000 0.25000 1.00000
  Ba5 Ba 0.33333 0.66667 0.17685 1.00000
  Ba6 Ba 0.00000 0.00000 0.00000 1.00000
  Ba7 Ba 0.00000 0.00000 0.75000 1.00000
  Ba8 Ba 0.33333 0.66667 0.59316 1.00000
  Ba9 Ba 0.66667 0.33333 0.40684 1.00000
  Ba10 Ba 0.66667 0.33333 0.67685 1.00000
  Ba11 Ba 0.66667 0.33333 0.82315 1.00000
  Ba12 Ba 0.66667 0.33333 0.09316 1.00000
  Na1 Na 0.00000 0.00000 0.37509 1.00000
  Na2 Na 0.00000 0.00000 0.12491 1.00000
  Na3 Na 0.00000 0.00000 0.87509 1.00000
  Na4 Na 0.00000 0.00000 0.62491 1.00000
  As1 As 0.33333 0.66667 0.44785 1.00000
  As2 As 0.33333 0.66667 0.05215 1.00000
  As3 As 0.66667 0.33333 0.94785 1.00000
  As4 As 0.66667 0.33333 0.55215 1.00000
  Ir1 Ir 0.33333 0.66667 0.79269 1.00000
  Ir2 Ir 0.33333 0.66667 0.70731 1.00000
  Ir3 Ir 0.66667 0.33333 0.29269 1.00000
  Ir4 Ir 0.66667 0.33333 0.20731 1.00000
  O1 O 0.17871 0.82129 0.82989 1.00000
  O2 O 0.17871 0.82129 0.67011 1.00000
  O3 O 0.50831 0.01661 0.25000 1.00000
  O4 O 0.17680 0.82320 0.42660 1.00000
  O5 O 0.17680 0.82320 0.07340 1.00000
  O6 O 0.98339 0.49169 0.25000 1.00000
  O7 O 0.64640 0.82320 0.42660 1.00000
  O8 O 0.64258 0.82129 0.82989 1.00000
  O9 O 0.33333 0.66667 0.99522 1.00000
  O10 O 0.33333 0.66667 0.50478 1.00000
  O11 O 0.64640 0.82320 0.07340 1.00000
  O12 O 0.64258 0.82129 0.67011 1.00000
  O13 O 0.17680 0.35360 0.42660 1.00000
  O14 O 0.17680 0.35360 0.07340 1.00000
  O15 O 0.82129 0.64258 0.32989 1.00000
  O16 O 0.82129 0.64258 0.17011 1.00000
  O17 O 0.50831 0.49169 0.25000 1.00000
  O18 O 0.49169 0.50831 0.75000 1.00000
  O19 O 0.17871 0.35742 0.82989 1.00000
  O20 O 0.17871 0.35742 0.67011 1.00000
  O21 O 0.82320 0.64640 0.92660 1.00000
  O22 O 0.82320 0.64640 0.57340 1.00000
  O23 O 0.01661 0.50831 0.75000 1.00000
  O24 O 0.66667 0.33333 0.00478 1.00000
  O25 O 0.66667 0.33333 0.49522 1.00000
  O26 O 0.35742 0.17871 0.32989 1.00000
  O27 O 0.35742 0.17871 0.17011 1.00000
  O28 O 0.35360 0.17680 0.92660 1.00000
  O29 O 0.35360 0.17680 0.57340 1.00000
  O30 O 0.82320 0.17680 0.92660 1.00000
  O31 O 0.82320 0.17680 0.57340 1.00000
  O32 O 0.49169 0.98339 0.75000 1.00000
  O33 O 0.82129 0.17871 0.32989 1.00000
  O34 O 0.82129 0.17871 0.17011 1.00000
Get direct link