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AuSeN

Alexandria ALEX

Alex-ID: agm005608947 · Space group: P1 (#1)

Basic Information

Formula
AuSeN
Alex-ID
agm005608947
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.01
ų
Cell a
4.5080
Å
Cell b
10.1597
Å
Cell c
10.3703
Å
α angle
149.53
°
β angle
39.19
°
γ angle
125.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuSeN
Au
2.00 · 33.3%
Se
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6993
eV/atom
Formation energy
0.6088
eV/atom
Corrected total energy
-25.7881
eV
Raw total energy
-25.7881
eV

Electronic Structure

Indirect band gap
0.2633
eV
Direct band gap
0.6528
eV
DOS at Fermi level
0.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11014_spg1

Decomposition

AuSeN2 AuSe

Computed at

2023-06-18 03:38:41.917650

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: agm005608947).

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 agm005608947
data_agm005608947
_cell_length_a     4.50804
_cell_length_b     10.15970
_cell_length_c     10.37027
_cell_angle_alpha  149.52574
_cell_angle_beta   39.19384
_cell_angle_gamma  125.26239
_cell_volume       146.00871
_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
  Au1 Au 0.90181 0.06880 0.11591 1.00000
  Au2 Au 0.00974 0.75453 0.51497 1.00000
  Se1 Se 0.87763 0.38380 0.11611 1.00000
  Se2 Se 0.69428 0.03796 0.38288 1.00000
  N1 N 0.12169 0.06822 0.85332 1.00000
  N2 N 0.26822 0.36514 0.82573 1.00000
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