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CrAg8

Alexandria ALEX

Alex-ID: agm005504844 · Space group: I4/mmm (#139)

Basic Information

Formula
CrAg8
Alex-ID
agm005504844
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.71
ų
Cell a
6.5624
Å
Cell b
6.5624
Å
Cell c
6.5624
Å
α angle
95.63
°
β angle
95.63
°
γ angle
143.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAg8
Cr
1.00 · 11.1%
Ag
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
0.1268
eV/atom
Corrected total energy
-31.2919
eV
Raw total energy
-31.2918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
2.0403
Total magnetisation
4.7650
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Ag Cr

Computed at

2023-03-19 12:48:09.980264

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: agm005504844).

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 agm005504844
data_agm005504844
_cell_length_a     6.56236
_cell_length_b     6.56236
_cell_length_c     6.56236
_cell_angle_alpha  95.63367
_cell_angle_beta   95.63367
_cell_angle_gamma  143.48149
_cell_volume       159.70541
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33195 0.00000 0.33195 1.00000
  Ag2 Ag 0.66805 0.00000 0.66805 1.00000
  Ag3 Ag 0.00000 0.66805 0.66805 1.00000
  Ag4 Ag 0.33459 0.66541 0.00000 1.00000
  Ag5 Ag 0.66541 0.66541 0.33083 1.00000
  Ag6 Ag 0.00000 0.33195 0.33195 1.00000
  Ag7 Ag 0.33459 0.33459 0.66917 1.00000
  Ag8 Ag 0.66541 0.33459 0.00000 1.00000
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