Navigation

HEAS Data Platform · Materials Science Database

Ac4Cu(SeN)2

Alexandria ALEX

Alex-ID: agm011463601 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Cu(SeN)2
Alex-ID
agm011463601
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.50
ų
Cell a
8.5354
Å
Cell b
8.5354
Å
Cell c
7.7501
Å
α angle
69.67
°
β angle
69.67
°
γ angle
28.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Cu(SeN)2
Ac
4.00 · 44.4%
Cu
1.00 · 11.1%
Se
2.00 · 22.2%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-1.3103
eV/atom
Corrected total energy
-55.2728
eV
Raw total energy
-55.2728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.6254
Total magnetisation
0.2132
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

AcCu2 Ac4Se3N2 Ac AcN

Computed at

2024-05-30 13:27:39.818167

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: agm011463601).

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 agm011463601
data_agm011463601
_cell_length_a     8.53538
_cell_length_b     8.53538
_cell_length_c     7.75009
_cell_angle_alpha  69.66727
_cell_angle_beta   69.66727
_cell_angle_gamma  28.12492
_cell_volume       248.49525
_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 0.78152 0.78152 0.67765 1.00000
  Ac2 Ac 0.21848 0.21848 0.32235 1.00000
  Ac3 Ac 0.46257 0.46257 0.25096 1.00000
  Ac4 Ac 0.53743 0.53743 0.74904 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.87612 0.87612 0.02087 1.00000
  Se2 Se 0.12388 0.12388 0.97913 1.00000
  N1 N 0.32658 0.32658 0.48328 1.00000
  N2 N 0.67342 0.67342 0.51672 1.00000
Get direct link