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Au5Se4

Alexandria ALEX

Alex-ID: agm010137002 · Space group: P2_1/c (#14)

Basic Information

Formula
Au5Se4
Alex-ID
agm010137002
Elements
2
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
427.85
ų
Cell a
4.8634
Å
Cell b
7.3764
Å
Cell c
13.3797
Å
α angle
63.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au5Se4
Au
10.00 · 55.6%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-60.2965
eV
Raw total energy
-60.2965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_770_spg14

Decomposition

AuSe Au

Computed at

2024-03-08 00:13:14.706478

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: agm010137002).

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 agm010137002
data_agm010137002
_cell_length_a     4.86342
_cell_length_b     7.37636
_cell_length_c     13.37973
_cell_angle_alpha  63.04659
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.84982
_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 0.10824 0.15985 0.41416 1.00000
  Au2 Au 0.60803 0.54543 0.73463 1.00000
  Au3 Au 0.39197 0.54543 0.23463 1.00000
  Au4 Au 0.89176 0.15985 0.91416 1.00000
  Au5 Au 0.40018 0.11332 0.16397 1.00000
  Au6 Au 0.90005 0.59206 0.98468 1.00000
  Au7 Au 0.09995 0.59206 0.48468 1.00000
  Au8 Au 0.59982 0.11332 0.66397 1.00000
  Au9 Au 0.75006 0.85270 0.32433 1.00000
  Au10 Au 0.24994 0.85270 0.82433 1.00000
  Se1 Se 0.07258 0.83736 0.18252 1.00000
  Se2 Se 0.57240 0.86794 0.96619 1.00000
  Se3 Se 0.42760 0.86794 0.46619 1.00000
  Se4 Se 0.92742 0.83736 0.68252 1.00000
  Se5 Se 0.73751 0.34764 0.18712 1.00000
  Se6 Se 0.23740 0.35774 0.96153 1.00000
  Se7 Se 0.76260 0.35774 0.46153 1.00000
  Se8 Se 0.26249 0.34764 0.68712 1.00000
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