Navigation

HEAS Data Platform · Materials Science Database

Ac4P2SN

Alexandria ALEX

Alex-ID: agm004829481 · Space group: Imma (#74)

Basic Information

Formula
Ac4P2SN
Alex-ID
agm004829481
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
445.33
ų
Cell a
8.5685
Å
Cell b
8.5685
Å
Cell c
8.5530
Å
α angle
119.94
°
β angle
119.94
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4P2SN
Ac
8.00 · 50.0%
P
4.00 · 25.0%
S
2.00 · 12.5%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-1.5902
eV/atom
Corrected total energy
-104.1094
eV
Raw total energy
-102.7825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.6162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ac3P2S AcN

Computed at

2022-07-18 14:14:46.359286

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: agm004829481).

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 agm004829481
data_agm004829481
_cell_length_a     8.56854
_cell_length_b     8.56855
_cell_length_c     8.55299
_cell_angle_alpha  119.93840
_cell_angle_beta   119.93835
_cell_angle_gamma  89.87738
_cell_volume       445.33126
_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 0.23400 0.73159 0.98289 1.00000
  Ac2 Ac 0.76841 0.26600 0.51711 1.00000
  Ac3 Ac 0.23159 0.73399 0.48289 1.00000
  Ac4 Ac 0.76601 0.26841 0.01711 1.00000
  Ac5 Ac 0.76214 0.73778 0.00267 1.00000
  Ac6 Ac 0.76222 0.73786 0.49734 1.00000
  Ac7 Ac 0.23778 0.26214 0.50266 1.00000
  Ac8 Ac 0.23786 0.26222 0.99733 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.50000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  P4 P 0.50000 0.50000 1.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.99999 0.00000 1.00000 1.00000
  N1 N 0.00000 0.50000 0.00001 1.00000
  N2 N 1.00000 0.50000 0.49999 1.00000
Get direct link