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Ac6As2AuSe3

Alexandria ALEX

Alex-ID: agm004636633 · Space group: C2/m (#12)

Basic Information

Formula
Ac6As2AuSe3
Alex-ID
agm004636633
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.84
ų
Cell a
7.8409
Å
Cell b
7.8409
Å
Cell c
7.8126
Å
α angle
99.74
°
β angle
99.74
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6As2AuSe3
Ac
6.00 · 50.0%
As
2.00 · 16.7%
Au
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.5595
eV/atom
Corrected total energy
-66.4123
eV
Raw total energy
-66.4123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3392
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac3AsSe2 Ac2AsSe AcAu

Computed at

2022-06-26 07:00:09.895829

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: agm004636633).

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 agm004636633
data_agm004636633
_cell_length_a     7.84091
_cell_length_b     7.84091
_cell_length_c     7.81263
_cell_angle_alpha  99.73770
_cell_angle_beta   99.73770
_cell_angle_gamma  119.91690
_cell_volume       391.83673
_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 0.91938 0.58071 0.75637 1.00000
  Ac2 Ac 0.74273 0.74273 0.24666 1.00000
  Ac3 Ac 0.08062 0.41929 0.24363 1.00000
  Ac4 Ac 0.58071 0.91938 0.75637 1.00000
  Ac5 Ac 0.25727 0.25727 0.75334 1.00000
  Ac6 Ac 0.41929 0.08062 0.24363 1.00000
  As1 As 0.33410 0.66590 0.00000 1.00000
  As2 As 0.66590 0.33410 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16933 0.83067 0.50000 1.00000
  Se2 Se 0.83067 0.16933 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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