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AcNCl

Alexandria ALEX

Alex-ID: agm005666349 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcNCl
Alex-ID
agm005666349
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.85
ų
Cell a
4.1710
Å
Cell b
4.1710
Å
Cell c
9.4744
Å
α angle
91.92
°
β angle
91.92
°
γ angle
71.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNCl
Ac
2.00 · 33.3%
N
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-1.8889
eV/atom
Corrected total energy
-37.9631
eV
Raw total energy
-37.9631
eV

Electronic Structure

Indirect band gap
1.3186
eV
Direct band gap
1.3487
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_237_spg12

Decomposition

Ac2NCl3 AcN2

Computed at

2023-06-18 00:12:12.352224

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: agm005666349).

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 agm005666349
data_agm005666349
_cell_length_a     4.17104
_cell_length_b     4.17104
_cell_length_c     9.47439
_cell_angle_alpha  91.92489
_cell_angle_beta   91.92489
_cell_angle_gamma  71.14354
_cell_volume       155.85217
_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 0.30141 0.30141 0.15524 1.00000
  Ac2 Ac 0.69859 0.69859 0.84476 1.00000
  N1 N 0.84068 0.15932 1.00000 1.00000
  N2 N 0.15932 0.84068 0.00000 1.00000
  Cl1 Cl 0.30582 0.30582 0.66606 1.00000
  Cl2 Cl 0.69418 0.69418 0.33394 1.00000
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