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Zr4AuSe8

Alexandria ALEX

Alex-ID: agm097482124 · Space group: Cm (#8)

Basic Information

Formula
Zr4AuSe8
Alex-ID
agm097482124
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
359.38
ų
Cell a
7.4820
Å
Cell b
7.6037
Å
Cell c
7.5956
Å
α angle
60.04
°
β angle
90.00
°
γ angle
75.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4AuSe8
Zr
4.00 · 30.8%
Au
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-1.1697
eV/atom
Corrected total energy
-80.6009
eV
Raw total energy
-80.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

ZrSe2 Au

Computed at

2025-06-18 19:22:25

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: agm097482124).

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 agm097482124
data_agm097482124
_cell_length_a     7.48203
_cell_length_b     7.60373
_cell_length_c     7.59558
_cell_angle_alpha  60.03508
_cell_angle_beta   90.00078
_cell_angle_gamma  75.95958
_cell_volume       359.38179
_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
  Zr1 Zr 0.01292 0.01439 0.99280 1.00000
  Zr2 Zr 0.00251 0.50620 0.99525 1.00000
  Zr3 Zr 0.00251 0.50620 0.49855 1.00000
  Zr4 Zr 0.99931 0.01919 0.49040 1.00000
  Au1 Au 0.43487 0.86436 0.06784 1.00000
  Se1 Se 0.22974 0.76709 0.85778 1.00000
  Se2 Se 0.23621 0.28214 0.85893 1.00000
  Se3 Se 0.22609 0.27533 0.36234 1.00000
  Se4 Se 0.22974 0.76708 0.37514 1.00000
  Se5 Se 0.78057 0.24789 0.62986 1.00000
  Se6 Se 0.78237 0.74849 0.62575 1.00000
  Se7 Se 0.78261 0.75376 0.12311 1.00000
  Se8 Se 0.78057 0.24788 0.12224 1.00000
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