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Ba5(AgI)2

Alexandria ALEX

Alex-ID: agm005564484 · Space group: Cmce (#64)

Basic Information

Formula
Ba5(AgI)2
Alex-ID
agm005564484
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
785.21
ų
Cell a
9.1770
Å
Cell b
9.2021
Å
Cell c
10.3687
Å
α angle
90.00
°
β angle
63.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(AgI)2
Ba
10.00 · 55.6%
Ag
4.00 · 22.2%
I
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.6651
eV/atom
Corrected total energy
-48.8045
eV
Raw total energy
-48.8045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.9133
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ba3Ag2 Ba BaI2

Computed at

2023-06-02 07:56:43.200778

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: agm005564484).

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 agm005564484
data_agm005564484
_cell_length_a     9.17700
_cell_length_b     9.20209
_cell_length_c     10.36871
_cell_angle_alpha  89.99999
_cell_angle_beta   63.73435
_cell_angle_gamma  89.99999
_cell_volume       785.20697
_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 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.46263 0.15788 0.75561 1.00000
  Ba4 Ba 0.78176 0.84212 0.75561 1.00000
  Ba5 Ba 0.28176 0.65788 0.75561 1.00000
  Ba6 Ba 0.96263 0.34212 0.75561 1.00000
  Ba7 Ba 0.53737 0.84212 0.24439 1.00000
  Ba8 Ba 0.21824 0.15788 0.24439 1.00000
  Ba9 Ba 0.71824 0.34212 0.24439 1.00000
  Ba10 Ba 0.03737 0.65788 0.24439 1.00000
  Ag1 Ag 0.13115 0.36924 1.00000 1.00000
  Ag2 Ag 0.86885 0.63076 0.00000 1.00000
  Ag3 Ag 0.36885 0.86924 0.00000 1.00000
  Ag4 Ag 0.63115 0.13076 1.00000 1.00000
  I1 I 0.21039 0.00000 0.57922 1.00000
  I2 I 0.71039 0.50000 0.57922 1.00000
  I3 I 0.78961 1.00000 0.42078 1.00000
  I4 I 0.28961 0.50000 0.42078 1.00000
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