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Ac8AuSe4

Alexandria ALEX

Alex-ID: agm097315532 · Space group: Pm (#6)

Basic Information

Formula
Ac8AuSe4
Alex-ID
agm097315532
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
494.71
ų
Cell a
4.3546
Å
Cell b
11.3221
Å
Cell c
11.4130
Å
α angle
118.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8AuSe4
Ac
8.00 · 61.5%
Au
1.00 · 7.7%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-1.0880
eV/atom
Corrected total energy
-64.2510
eV
Raw total energy
-64.2510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
14.9982
Total magnetisation
0.5847
μB

Additional Information

Prototype ID

AB4C8_639_spg1

Decomposition

Ac7Au3 Ac AcSe

Computed at

2025-06-18 17:11:35

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: agm097315532).

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 agm097315532
data_agm097315532
_cell_length_a     4.35462
_cell_length_b     11.32214
_cell_length_c     11.41296
_cell_angle_alpha  118.45645
_cell_angle_beta   90.00068
_cell_angle_gamma  89.99959
_cell_volume       494.71481
_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 0.69228 0.08803 0.26353 1.00000
  Ac2 Ac 0.69229 0.25738 0.97166 1.00000
  Ac3 Ac 0.69234 0.84197 0.47429 1.00000
  Ac4 Ac 0.69236 0.54648 0.64111 1.00000
  Ac5 Ac 0.19234 0.46561 0.29588 1.00000
  Ac6 Ac 0.19232 0.20617 0.63026 1.00000
  Ac7 Ac 0.19230 0.64376 0.04136 1.00000
  Ac8 Ac 0.19227 0.91348 0.85467 1.00000
  Au1 Au 0.69226 0.80370 0.97426 1.00000
  Se1 Se 0.19227 0.16865 0.11866 1.00000
  Se2 Se 0.19231 0.93842 0.34160 1.00000
  Se3 Se 0.69231 0.42098 0.82605 1.00000
  Se4 Se 0.19235 0.70537 0.56667 1.00000
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