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AcFeN3

Alexandria ALEX

Alex-ID: agm005832015 · Space group: C2/m (#12)

Basic Information

Formula
AcFeN3
Alex-ID
agm005832015
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.59
ų
Cell a
4.2255
Å
Cell b
5.8066
Å
Cell c
7.4858
Å
α angle
99.12
°
β angle
90.00
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcFeN3
Ac
2.00 · 20.0%
Fe
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7487
eV/atom
Corrected total energy
-80.3440
eV
Raw total energy
-80.3440
eV

Electronic Structure

Indirect band gap
0.0814
eV
Direct band gap
0.1361
eV
DOS at Fermi level
3.1314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_102_spg12

Decomposition

AcFeN3

Computed at

2023-07-05 00:31:46.123258

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: agm005832015).

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 agm005832015
data_agm005832015
_cell_length_a     4.22546
_cell_length_b     5.80662
_cell_length_c     7.48583
_cell_angle_alpha  99.11675
_cell_angle_beta   90.00000
_cell_angle_gamma  111.33674
_cell_volume       168.58728
_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 0.17216 0.34431 0.77221 1.00000
  Ac2 Ac 0.82784 0.65569 0.22779 1.00000
  Fe1 Fe 0.46394 0.92788 0.84955 1.00000
  Fe2 Fe 0.53606 0.07212 0.15045 1.00000
  N1 N 0.62741 0.25481 0.96939 1.00000
  N2 N 0.37259 0.74519 0.03061 1.00000
  N3 N 0.40059 0.80119 0.62741 1.00000
  N4 N 0.65328 0.30656 0.52801 1.00000
  N5 N 0.59941 0.19881 0.37259 1.00000
  N6 N 0.34672 0.69344 0.47199 1.00000
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