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CrAg3

Alexandria ALEX

Alex-ID: agm005497735 · Space group: Pmmn (#59)

Basic Information

Formula
CrAg3
Alex-ID
agm005497735
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
140.52
ų
Cell a
4.7766
Å
Cell b
5.0425
Å
Cell c
5.8341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAg3
Cr
2.00 · 25.0%
Ag
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2819
eV/atom
Formation energy
0.2819
eV/atom
Corrected total energy
-34.0990
eV
Raw total energy
-34.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
3.4377
Total magnetisation
8.4837
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Ag Cr

Computed at

2023-03-18 19:17:42.929720

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: agm005497735).

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 agm005497735
data_agm005497735
_cell_length_a     4.77659
_cell_length_b     5.04251
_cell_length_c     5.83408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.51968
_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 0.33448 0.00000 1.00000
  Cr2 Cr 0.50000 0.66552 0.50000 1.00000
  Ag1 Ag 0.50000 0.66586 0.00000 1.00000
  Ag2 Ag 0.00000 0.83105 0.25074 1.00000
  Ag3 Ag 0.50000 0.16895 0.24926 1.00000
  Ag4 Ag 0.00000 0.33414 0.50000 1.00000
  Ag5 Ag 0.00000 0.83105 0.74926 1.00000
  Ag6 Ag 0.50000 0.16895 0.75074 1.00000
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