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AcSeN

Alexandria ALEX

Alex-ID: agm005609097 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AcSeN
Alex-ID
agm005609097
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.64
ų
Cell a
4.4697
Å
Cell b
6.1633
Å
Cell c
6.3724
Å
α angle
96.10
°
β angle
87.61
°
γ angle
63.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSeN
Ac
2.00 · 33.3%
Se
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.4803
eV/atom
Corrected total energy
-39.9851
eV
Raw total energy
-39.9851
eV

Electronic Structure

Indirect band gap
0.3340
eV
Direct band gap
0.5286
eV
DOS at Fermi level
0.1743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4530_spg2

Decomposition

Ac3Se3N N2

Computed at

2023-06-18 02:30:38.794353

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: agm005609097).

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 agm005609097
data_agm005609097
_cell_length_a     4.46972
_cell_length_b     6.16334
_cell_length_c     6.37241
_cell_angle_alpha  96.10084
_cell_angle_beta   87.60737
_cell_angle_gamma  63.65177
_cell_volume       155.64056
_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 0.83765 0.62966 0.37830 1.00000
  Ac2 Ac 0.00260 0.12583 0.93252 1.00000
  Se1 Se 0.07866 0.05033 0.43231 1.00000
  Se2 Se 0.76159 0.70515 0.87850 1.00000
  N1 N 0.35381 0.33056 0.09547 1.00000
  N2 N 0.48644 0.42492 0.21535 1.00000
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