Navigation

HEAS Data Platform · Materials Science Database

Ag5C3

Alexandria ALEX

Alex-ID: agm005519795 · Space group: I4/mcm (#140)

Basic Information

Formula
Ag5C3
Alex-ID
agm005519795
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
224.13
ų
Cell a
8.8420
Å
Cell b
6.8789
Å
Cell c
6.8779
Å
α angle
79.99
°
β angle
50.00
°
γ angle
50.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5C3
C
6.00 · 37.5%
Ag
10.00 · 62.5%

Energy & Stability

Energy above hull
1.6975
eV/atom
Formation energy
1.6975
eV/atom
Corrected total energy
-56.6957
eV
Raw total energy
-56.6957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

C Ag

Computed at

2023-08-04 08:58:43

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: agm005519795).

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 agm005519795
data_agm005519795
_cell_length_a     8.84204
_cell_length_b     6.87891
_cell_length_c     6.87793
_cell_angle_alpha  79.99310
_cell_angle_beta   49.99654
_cell_angle_gamma  50.00336
_cell_volume       224.13217
_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
  C1 C 0.25002 0.74958 0.74993 1.00000
  C2 C 0.75007 0.24952 0.24998 1.00000
  C3 C 0.33332 0.83075 0.16668 1.00000
  C4 C 0.66864 0.16647 0.83136 1.00000
  C5 C 0.16896 0.33064 0.66656 1.00000
  C6 C 0.83342 0.66616 0.33106 1.00000
  Ag1 Ag 0.74950 0.75001 0.75046 1.00000
  Ag2 Ag 0.24961 0.25005 0.25042 1.00000
  Ag3 Ag 0.78411 0.93415 0.06610 1.00000
  Ag4 Ag 0.21509 0.06584 0.93470 1.00000
  Ag5 Ag 0.71509 0.43429 0.56623 1.00000
  Ag6 Ag 0.28404 0.56575 0.43463 1.00000
  Ag7 Ag 0.56528 0.71565 0.28492 1.00000
  Ag8 Ag 0.43392 0.28434 0.71589 1.00000
  Ag9 Ag 0.06539 0.78439 0.21594 1.00000
  Ag10 Ag 0.93375 0.21564 0.78492 1.00000
Get direct link