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Ac4Sb(SeN)2

Alexandria ALEX

Alex-ID: agm004559628 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Sb(SeN)2
Alex-ID
agm004559628
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.31
ų
Cell a
4.1184
Å
Cell b
9.2958
Å
Cell c
9.3551
Å
α angle
122.25
°
β angle
90.00
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Sb(SeN)2
Ac
4.00 · 44.4%
Sb
1.00 · 11.1%
Se
2.00 · 22.2%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-1.4900
eV/atom
Corrected total energy
-56.8522
eV
Raw total energy
-56.8522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_191_spg12

Decomposition

Ac4Se3N2 Ac2SeN2 AcSb

Computed at

2022-06-19 17:59:05.312144

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: agm004559628).

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 agm004559628
data_agm004559628
_cell_length_a     4.11836
_cell_length_b     9.29578
_cell_length_c     9.35513
_cell_angle_alpha  122.25323
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79817
_cell_volume       292.30788
_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 0.77093 0.54187 0.85406 1.00000
  Ac2 Ac 0.22907 0.45813 0.14594 1.00000
  Ac3 Ac 0.47554 0.95109 0.26865 1.00000
  Ac4 Ac 0.52446 0.04891 0.73135 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.88583 0.77166 0.42766 1.00000
  Se2 Se 0.11417 0.22834 0.57234 1.00000
  N1 N 0.32656 0.65312 0.03937 1.00000
  N2 N 0.67344 0.34688 0.96063 1.00000
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