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ReAg2I

Alexandria ALEX

Alex-ID: agm002786643 · Space group: I-42d (#122)

Basic Information

Formula
ReAg2I
Alex-ID
agm002786643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.55
ų
Cell a
8.0298
Å
Cell b
8.0298
Å
Cell c
6.3172
Å
α angle
50.54
°
β angle
50.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAg2I
I
2.00 · 25.0%
Re
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3640
eV/atom
Formation energy
1.2351
eV/atom
Corrected total energy
-29.5209
eV
Raw total energy
-29.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4728
Total magnetisation
5.5894
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

AgI Re Ag

Computed at

2016-01-12 03:14:10

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: agm002786643).

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 agm002786643
data_agm002786643
_cell_length_a     8.02981
_cell_length_b     8.02981
_cell_length_c     6.31724
_cell_angle_alpha  50.53943
_cell_angle_beta   50.53943
_cell_angle_gamma  90.00000
_cell_volume       178.55374
_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
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.64612 0.12500 0.25000 1.00000
  Ag2 Ag 0.10388 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.35388 0.75000 1.00000
  Ag4 Ag 0.87500 0.89612 0.75000 1.00000
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