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Ac4SeN2

Alexandria ALEX

Alex-ID: agm096520563 · Space group: P1 (#1)

Basic Information

Formula
Ac4SeN2
Alex-ID
agm096520563
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.59
ų
Cell a
3.9876
Å
Cell b
6.2862
Å
Cell c
9.0019
Å
α angle
89.20
°
β angle
88.97
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SeN2
Ac
4.00 · 57.1%
Se
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-1.1426
eV/atom
Corrected total energy
-43.8275
eV
Raw total energy
-43.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.0865
Total magnetisation
0.3823
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Ac4Se3N2 Ac AcN

Computed at

2025-04-11 10:28:26

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: agm096520563).

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 agm096520563
data_agm096520563
_cell_length_a     3.98764
_cell_length_b     6.28620
_cell_length_c     9.00195
_cell_angle_alpha  89.19710
_cell_angle_beta   88.96904
_cell_angle_gamma  89.63022
_cell_volume       225.58942
_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 0.15248 0.14769 0.90588 1.00000
  Ac2 Ac 0.13804 0.12538 0.45570 1.00000
  Ac3 Ac 0.65859 0.70418 0.64879 1.00000
  Ac4 Ac 0.63271 0.67787 0.22561 1.00000
  Se1 Se 0.64337 0.18287 0.18133 1.00000
  N1 N 0.15012 0.93009 0.69969 1.00000
  N2 N 0.12470 0.73192 0.38300 1.00000
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