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Ca4Si3AgN8

Alexandria ALEX

Alex-ID: agm044338229 · Space group: R-3m (#166)

Basic Information

Formula
Ca4Si3AgN8
Alex-ID
agm044338229
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.79
ų
Cell a
6.4150
Å
Cell b
6.4150
Å
Cell c
6.4150
Å
α angle
57.70
°
β angle
57.70
°
γ angle
57.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Si3AgN8
Ca
4.00 · 25.0%
Si
3.00 · 18.8%
Ag
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5864
eV/atom
Formation energy
-0.6223
eV/atom
Corrected total energy
-100.7051
eV
Raw total energy
-100.7051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7344
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CaSiN2 Ca5(SiN3)2 CaN6 Ag

Computed at

2024-08-08 02:55:36.585568

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: agm044338229).

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 agm044338229
data_agm044338229
_cell_length_a     6.41497
_cell_length_b     6.41497
_cell_length_c     6.41497
_cell_angle_alpha  57.69760
_cell_angle_beta   57.69760
_cell_angle_gamma  57.69760
_cell_volume       176.79305
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74416 0.74416 0.19964 1.00000
  N2 N 0.74416 0.19964 0.74416 1.00000
  N3 N 0.76444 0.76444 0.76444 1.00000
  N4 N 0.19964 0.74416 0.74416 1.00000
  N5 N 0.80036 0.25584 0.25584 1.00000
  N6 N 0.23556 0.23556 0.23556 1.00000
  N7 N 0.25584 0.80036 0.25584 1.00000
  N8 N 0.25584 0.25584 0.80036 1.00000
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