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AgIrI3F2

Alexandria ALEX

Alex-ID: agm071296912 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
AgIrI3F2
Alex-ID
agm071296912
Elements
4
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
847.87
ų
Cell a
9.4648
Å
Cell b
9.4648
Å
Cell c
9.4648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgIrI3F2
Ag
4.00 · 14.3%
Ir
4.00 · 14.3%
I
12.00 · 42.9%
F
8.00 · 28.6%

Energy & Stability

Energy above hull
0.2986
eV/atom
Formation energy
-0.4952
eV/atom
Corrected total energy
-90.6819
eV
Raw total energy
-90.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.9454
Total magnetisation
4.8590
μB

Additional Information

Prototype ID

ABC2D3_215_spg212

Decomposition

IrI3 AgI Ir IF5

Computed at

2024-08-06 14:51:25.397090

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: agm071296912).

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 agm071296912
data_agm071296912
_cell_length_a     9.46475
_cell_length_b     9.46475
_cell_length_c     9.46475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       847.86768
_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
  Ag1 Ag 0.62500 0.62500 0.62500 1.00000
  Ag2 Ag 0.87500 0.37500 0.12500 1.00000
  Ag3 Ag 0.37500 0.12500 0.87500 1.00000
  Ag4 Ag 0.12500 0.87500 0.37500 1.00000
  Ir1 Ir 0.12500 0.12500 0.12500 1.00000
  Ir2 Ir 0.37500 0.87500 0.62500 1.00000
  Ir3 Ir 0.87500 0.62500 0.37500 1.00000
  Ir4 Ir 0.62500 0.37500 0.87500 1.00000
  I1 I 0.62500 0.17782 0.07218 1.00000
  I2 I 0.87500 0.82218 0.57218 1.00000
  I3 I 0.37500 0.67782 0.42782 1.00000
  I4 I 0.12500 0.32218 0.92782 1.00000
  I5 I 0.07218 0.62500 0.17782 1.00000
  I6 I 0.57218 0.87500 0.82218 1.00000
  I7 I 0.42782 0.37500 0.67782 1.00000
  I8 I 0.92782 0.12500 0.32218 1.00000
  I9 I 0.17782 0.07218 0.62500 1.00000
  I10 I 0.82218 0.57218 0.87500 1.00000
  I11 I 0.67782 0.42782 0.37500 1.00000
  I12 I 0.32218 0.92782 0.12500 1.00000
  F1 F 0.00507 0.00507 0.00507 1.00000
  F2 F 0.49493 0.99493 0.50507 1.00000
  F3 F 0.99493 0.50507 0.49493 1.00000
  F4 F 0.50507 0.49493 0.99493 1.00000
  F5 F 0.25507 0.75507 0.74493 1.00000
  F6 F 0.24493 0.24493 0.24493 1.00000
  F7 F 0.75507 0.74493 0.25507 1.00000
  F8 F 0.74493 0.25507 0.75507 1.00000
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