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Ba4Ag8Ir

Alexandria ALEX

Alex-ID: agm097650878 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba4Ag8Ir
Alex-ID
agm097650878
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
417.53
ų
Cell a
9.5932
Å
Cell b
9.5932
Å
Cell c
5.2388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ag8Ir
Ba
4.00 · 30.8%
Ag
8.00 · 61.5%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-40.1076
eV
Raw total energy
-40.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

BaAg2 Ir

Computed at

2025-06-01 21:10:20

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: agm097650878).

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 agm097650878
data_agm097650878
_cell_length_a     9.59316
_cell_length_b     9.59316
_cell_length_c     5.23885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       417.53206
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.16820 0.33640 0.50000 1.00000
  Ag2 Ag 0.16820 0.83180 0.50000 1.00000
  Ag3 Ag 0.66667 0.33333 0.50000 1.00000
  Ag4 Ag 0.66360 0.83180 0.50000 1.00000
  Ag5 Ag 0.33640 0.16820 0.50000 1.00000
  Ag6 Ag 0.33333 0.66667 0.50000 1.00000
  Ag7 Ag 0.83180 0.16820 0.50000 1.00000
  Ag8 Ag 0.83180 0.66360 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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