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AcN2Cl3

Alexandria ALEX

Alex-ID: agm005696313 · Space group: Immm (#71)

Basic Information

Formula
AcN2Cl3
Alex-ID
agm005696313
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
446.72
ų
Cell a
5.7824
Å
Cell b
9.0250
Å
Cell c
9.2985
Å
α angle
103.67
°
β angle
108.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcN2Cl3
Ac
2.00 · 16.7%
N
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
1.6810
eV/atom
Formation energy
-0.2714
eV/atom
Corrected total energy
-50.8068
eV
Raw total energy
-50.8068
eV

Electronic Structure

Indirect band gap
3.1814
eV
Direct band gap
3.2536
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9652
μB

Additional Information

Prototype ID

AB2C3_1267_spg71

Decomposition

N2 AcCl3

Computed at

2023-08-23 16:53:00.859517

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: agm005696313).

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 agm005696313
data_agm005696313
_cell_length_a     5.78242
_cell_length_b     9.02504
_cell_length_c     9.29853
_cell_angle_alpha  103.66834
_cell_angle_beta   108.11539
_cell_angle_gamma  89.99999
_cell_volume       446.72339
_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 0.00002 0.25000 0.00000 1.00000
  Ac2 Ac 0.99998 0.75000 1.00000 1.00000
  N1 N 0.28522 0.39075 0.57019 1.00000
  N2 N 0.28498 0.89075 0.57019 1.00000
  N3 N 0.71502 0.10925 0.42981 1.00000
  N4 N 0.71478 0.60925 0.42981 1.00000
  Cl1 Cl 0.50003 0.75000 1.00000 1.00000
  Cl2 Cl 0.49997 0.25000 0.00000 1.00000
  Cl3 Cl 0.89318 0.94803 0.78638 1.00000
  Cl4 Cl 0.10680 0.55197 0.21362 1.00000
  Cl5 Cl 0.89320 0.44803 0.78638 1.00000
  Cl6 Cl 0.10682 0.05197 0.21362 1.00000
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