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Ac2NF3

Alexandria ALEX

Alex-ID: agm005753908 · Space group: C2/m (#12)

Basic Information

Formula
Ac2NF3
Alex-ID
agm005753908
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.40
ų
Cell a
4.2440
Å
Cell b
7.5340
Å
Cell c
9.6522
Å
α angle
49.66
°
β angle
77.30
°
γ angle
73.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NF3
Ac
4.00 · 33.3%
N
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5492
eV/atom
Corrected total energy
-83.4520
eV
Raw total energy
-83.4520
eV

Electronic Structure

Indirect band gap
1.9833
eV
Direct band gap
2.4974
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1099_spg12

Decomposition

Ac2NF3

Computed at

2023-08-23 23:44:05.663895

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: agm005753908).

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 agm005753908
data_agm005753908
_cell_length_a     4.24397
_cell_length_b     7.53401
_cell_length_c     9.65222
_cell_angle_alpha  49.65548
_cell_angle_beta   77.30013
_cell_angle_gamma  73.64107
_cell_volume       225.40067
_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 0.87775 0.39016 0.85434 1.00000
  Ac2 Ac 0.12225 0.60984 0.14566 1.00000
  Ac3 Ac 0.60764 0.17193 0.61279 1.00000
  Ac4 Ac 0.39236 0.82807 0.38721 1.00000
  N1 N 0.43468 0.43670 0.69393 1.00000
  N2 N 0.56532 0.56330 0.30607 1.00000
  F1 F 0.06652 0.04122 0.82575 1.00000
  F2 F 0.93348 0.95878 0.17425 1.00000
  F3 F 0.69743 0.69297 0.91217 1.00000
  F4 F 0.30257 0.30703 0.08783 1.00000
  F5 F 0.81326 0.83254 0.54094 1.00000
  F6 F 0.18674 0.16746 0.45906 1.00000
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