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ReAg8

Alexandria ALEX

Alex-ID: agm005504221 · Space group: I4/mmm (#139)

Basic Information

Formula
ReAg8
Alex-ID
agm005504221
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.00
ų
Cell a
6.5558
Å
Cell b
6.5558
Å
Cell c
6.5558
Å
α angle
95.61
°
β angle
95.61
°
γ angle
143.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAg8
Re
1.00 · 11.1%
Ag
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4145
eV/atom
Formation energy
0.4145
eV/atom
Corrected total energy
-31.5276
eV
Raw total energy
-31.5276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.9449
Total magnetisation
2.6586
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Ag Re

Computed at

2023-03-19 11:40:54.145834

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: agm005504221).

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 agm005504221
data_agm005504221
_cell_length_a     6.55583
_cell_length_b     6.55583
_cell_length_c     6.55583
_cell_angle_alpha  95.61310
_cell_angle_beta   95.61310
_cell_angle_gamma  143.55034
_cell_volume       159.00253
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33084 0.00000 0.33084 1.00000
  Ag2 Ag 0.66916 0.00000 0.66916 1.00000
  Ag3 Ag 0.00000 0.66916 0.66916 1.00000
  Ag4 Ag 0.33603 0.66397 0.00000 1.00000
  Ag5 Ag 0.66397 0.66397 0.32795 1.00000
  Ag6 Ag 0.00000 0.33084 0.33084 1.00000
  Ag7 Ag 0.33603 0.33603 0.67205 1.00000
  Ag8 Ag 0.66397 0.33603 0.00000 1.00000
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