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Ac2NCl2F

Alexandria ALEX

Alex-ID: agm044815022 · Space group: Ibam (#72)

Basic Information

Formula
Ac2NCl2F
Alex-ID
agm044815022
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
272.83
ų
Cell a
8.4050
Å
Cell b
8.4050
Å
Cell c
8.4050
Å
α angle
137.00
°
β angle
137.00
°
γ angle
62.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NCl2F
Ac
4.00 · 33.3%
N
2.00 · 16.7%
Cl
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9075
eV/atom
Corrected total energy
-75.0850
eV
Raw total energy
-75.0850
eV

Electronic Structure

Indirect band gap
2.6533
eV
Direct band gap
2.7153
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_99_spg72

Decomposition

Ac2NCl2F

Computed at

2024-09-20 14:37:56.667857

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: agm044815022).

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 agm044815022
data_agm044815022
_cell_length_a     8.40495
_cell_length_b     8.40495
_cell_length_c     8.40495
_cell_angle_alpha  136.99623
_cell_angle_beta   137.00303
_cell_angle_gamma  62.43862
_cell_volume       272.82645
_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 0.19264 0.90829 0.28435 1.00000
  Ac2 Ac 0.62393 0.40829 0.21565 1.00000
  Ac3 Ac 0.37607 0.59171 0.78435 1.00000
  Ac4 Ac 0.80736 0.09171 0.71565 1.00000
  N1 N 0.50000 0.25000 0.75000 1.00000
  N2 N 0.50000 0.75000 0.25000 1.00000
  Cl1 Cl 0.58165 0.81618 0.76547 1.00000
  Cl2 Cl 0.41835 0.18382 0.23453 1.00000
  Cl3 Cl 0.94929 0.68382 0.26547 1.00000
  Cl4 Cl 0.05071 0.31618 0.73453 1.00000
  F1 F 0.00000 0.25000 0.25000 1.00000
  F2 F 0.00000 0.75000 0.75000 1.00000
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