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Ac4I3N2

Alexandria ALEX

Alex-ID: agm005648316 · Space group: Imma (#74)

Basic Information

Formula
Ac4I3N2
Alex-ID
agm005648316
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
717.35
ų
Cell a
8.0347
Å
Cell b
8.3087
Å
Cell c
12.2011
Å
α angle
109.91
°
β angle
109.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4I3N2
Ac
8.00 · 44.4%
I
6.00 · 33.3%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-1.2708
eV/atom
Corrected total energy
-96.8518
eV
Raw total energy
-96.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
7.2723
Total magnetisation
1.4233
μB

Additional Information

Prototype ID

A2B3C4_1153_spg74

Decomposition

Ac3(IN)2 Ac2I2N Ac

Computed at

2023-06-27 22:54:42.467303

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: agm005648316).

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 agm005648316
data_agm005648316
_cell_length_a     8.03466
_cell_length_b     8.30871
_cell_length_c     12.20107
_cell_angle_alpha  109.90677
_cell_angle_beta   109.22387
_cell_angle_gamma  90.00000
_cell_volume       717.35284
_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 0.55073 0.37986 0.10145 1.00000
  Ac2 Ac 0.94927 0.77840 0.89855 1.00000
  Ac3 Ac 0.44927 0.62014 0.89855 1.00000
  Ac4 Ac 0.05073 0.22160 0.10145 1.00000
  Ac5 Ac 0.13775 0.13775 0.77550 1.00000
  Ac6 Ac 0.36225 0.86225 0.22450 1.00000
  Ac7 Ac 0.86225 0.86225 0.22450 1.00000
  Ac8 Ac 0.63775 0.13775 0.77550 1.00000
  I1 I 0.16291 0.61353 0.32582 1.00000
  I2 I 0.33709 0.78771 0.67418 1.00000
  I3 I 0.83709 0.38647 0.67418 1.00000
  I4 I 0.66291 0.21229 0.32582 1.00000
  I5 I 0.75000 0.85100 0.50000 1.00000
  I6 I 0.25000 0.14900 0.50000 1.00000
  N1 N 0.43889 0.31278 0.87778 1.00000
  N2 N 0.06111 0.93500 0.12222 1.00000
  N3 N 0.56111 0.68722 0.12222 1.00000
  N4 N 0.93889 0.06500 0.87778 1.00000
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