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Ac6Ag3Ir2N

Alexandria ALEX

Alex-ID: agm004647142 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ag3Ir2N
Alex-ID
agm004647142
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.33
ų
Cell a
7.3673
Å
Cell b
7.3673
Å
Cell c
8.1125
Å
α angle
98.69
°
β angle
98.69
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ag3Ir2N
Ac
6.00 · 50.0%
Ag
3.00 · 25.0%
Ir
2.00 · 16.7%
N
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.5354
eV/atom
Corrected total energy
-65.3032
eV
Raw total energy
-65.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
5.8584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac4AgIr2 AcAg2 AcN

Computed at

2022-06-28 08:58:09.475742

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: agm004647142).

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 agm004647142
data_agm004647142
_cell_length_a     7.36732
_cell_length_b     7.36732
_cell_length_c     8.11254
_cell_angle_alpha  98.69141
_cell_angle_beta   98.69141
_cell_angle_gamma  119.32146
_cell_volume       366.33329
_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
  Ac1 Ac 0.93385 0.62225 0.80173 1.00000
  Ac2 Ac 0.75031 0.75031 0.21116 1.00000
  Ac3 Ac 0.06615 0.37775 0.19827 1.00000
  Ac4 Ac 0.62225 0.93385 0.80173 1.00000
  Ac5 Ac 0.24969 0.24969 0.78884 1.00000
  Ac6 Ac 0.37775 0.06615 0.19827 1.00000
  Ag1 Ag 0.17947 0.82053 0.50000 1.00000
  Ag2 Ag 0.82053 0.17947 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.33471 0.66529 0.00000 1.00000
  Ir2 Ir 0.66529 0.33471 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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