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Ac4In3N2

Alexandria ALEX

Alex-ID: agm005659359 · Space group: C2/m (#12)

Basic Information

Formula
Ac4In3N2
Alex-ID
agm005659359
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.76
ų
Cell a
4.0636
Å
Cell b
7.3030
Å
Cell c
10.1559
Å
α angle
102.73
°
β angle
90.00
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4In3N2
Ac
4.00 · 44.4%
In
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.7490
eV/atom
Corrected total energy
-47.3885
eV
Raw total energy
-47.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1149_spg12

Decomposition

Ac3InN Ac3In5 AcN

Computed at

2023-06-27 19:15:39.112719

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: agm005659359).

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 agm005659359
data_agm005659359
_cell_length_a     4.06359
_cell_length_b     7.30298
_cell_length_c     10.15590
_cell_angle_alpha  102.73389
_cell_angle_beta   90.00000
_cell_angle_gamma  106.15369
_cell_volume       281.76482
_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 0.71056 0.42112 0.15224 1.00000
  Ac2 Ac 0.28944 0.57888 0.84776 1.00000
  Ac3 Ac 0.86816 0.73631 0.54849 1.00000
  Ac4 Ac 0.13184 0.26369 0.45151 1.00000
  In1 In 0.56916 0.13831 0.78776 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.43084 0.86169 0.21224 1.00000
  N1 N 0.70975 0.41950 0.38048 1.00000
  N2 N 0.29025 0.58050 0.61952 1.00000
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