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AcIN

Alexandria ALEX

Alex-ID: agm005666338 · Space group: C2/m (#12)

Basic Information

Formula
AcIN
Alex-ID
agm005666338
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.39
ų
Cell a
4.2565
Å
Cell b
4.2565
Å
Cell c
11.3999
Å
α angle
91.15
°
β angle
91.15
°
γ angle
71.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIN
Ac
2.00 · 33.3%
I
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-1.3072
eV/atom
Corrected total energy
-35.0651
eV
Raw total energy
-35.0651
eV

Electronic Structure

Indirect band gap
0.9301
eV
Direct band gap
0.9301
eV
DOS at Fermi level
-0.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_237_spg12

Decomposition

Ac2I3N AcN2

Computed at

2023-06-18 00:46:33.989571

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: agm005666338).

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 agm005666338
data_agm005666338
_cell_length_a     4.25654
_cell_length_b     4.25654
_cell_length_c     11.39993
_cell_angle_alpha  91.15278
_cell_angle_beta   91.15278
_cell_angle_gamma  71.13360
_cell_volume       195.38876
_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 0.29800 0.29800 0.12593 1.00000
  Ac2 Ac 0.70200 0.70200 0.87407 1.00000
  I1 I 0.30948 0.30948 0.67988 1.00000
  I2 I 0.69052 0.69052 0.32012 1.00000
  N1 N 0.84348 0.15652 1.00000 1.00000
  N2 N 0.15652 0.84348 0.00000 1.00000
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