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Ac4N3F2

Alexandria ALEX

Alex-ID: agm005641969 · Space group: C2/c (#15)

Basic Information

Formula
Ac4N3F2
Alex-ID
agm005641969
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
443.94
ų
Cell a
6.8973
Å
Cell b
8.5772
Å
Cell c
8.5772
Å
α angle
63.24
°
β angle
99.79
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4N3F2
Ac
8.00 · 44.4%
N
6.00 · 33.3%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-2.1371
eV/atom
Corrected total energy
-124.7316
eV
Raw total energy
-124.7316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
4.7258
Total magnetisation
-0.7013
μB

Additional Information

Prototype ID

A2B3C4_1152_spg15

Decomposition

Ac2NF3 Ac AcN

Computed at

2023-06-27 20:58:57.493416

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: agm005641969).

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 agm005641969
data_agm005641969
_cell_length_a     6.89732
_cell_length_b     8.57721
_cell_length_c     8.57721
_cell_angle_alpha  63.23622
_cell_angle_beta   99.79214
_cell_angle_gamma  99.79213
_cell_volume       443.93773
_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 0.46808 0.21840 0.99095 1.00000
  Ac2 Ac 0.03192 0.00905 0.78160 1.00000
  Ac3 Ac 0.53192 0.78160 0.00905 1.00000
  Ac4 Ac 0.96808 0.99095 0.21840 1.00000
  Ac5 Ac 0.95425 0.50129 0.27881 1.00000
  Ac6 Ac 0.54575 0.72119 0.49871 1.00000
  Ac7 Ac 0.04575 0.49871 0.72119 1.00000
  Ac8 Ac 0.45425 0.27881 0.50129 1.00000
  N1 N 0.10239 0.19790 0.94420 1.00000
  N2 N 0.39761 0.05580 0.80210 1.00000
  N3 N 0.89761 0.80210 0.05580 1.00000
  N4 N 0.60239 0.94420 0.19790 1.00000
  N5 N 0.75000 0.49696 0.50304 1.00000
  N6 N 0.25000 0.50304 0.49696 1.00000
  F1 F 0.58545 0.39551 0.18843 1.00000
  F2 F 0.91455 0.81157 0.60449 1.00000
  F3 F 0.41455 0.60449 0.81157 1.00000
  F4 F 0.08545 0.18843 0.39551 1.00000
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