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Y6AuSe4

Alexandria ALEX

Alex-ID: agm006069892 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y6AuSe4
Alex-ID
agm006069892
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
560.47
ų
Cell a
4.0405
Å
Cell b
6.9727
Å
Cell c
20.7857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6AuSe4
Y
12.00 · 54.5%
Au
2.00 · 9.1%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.4652
eV/atom
Corrected total energy
-144.2706
eV
Raw total energy
-144.2705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
13.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Y6AuSe5 Y2Au Y

Computed at

2023-10-08 12:35:18

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: agm006069892).

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 agm006069892
data_agm006069892
_cell_length_a     4.04047
_cell_length_b     6.97267
_cell_length_c     20.78569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84217
_cell_volume       560.47497
_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
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.05545 0.11090 0.33364 1.00000
  Y4 Y 0.94455 0.88910 0.66636 1.00000
  Y5 Y 0.94455 0.88910 0.83364 1.00000
  Y6 Y 0.05545 0.11090 0.16636 1.00000
  Y7 Y 0.77232 0.54464 0.40912 1.00000
  Y8 Y 0.22768 0.45536 0.59088 1.00000
  Y9 Y 0.22768 0.45536 0.90912 1.00000
  Y10 Y 0.77232 0.54464 0.09088 1.00000
  Y11 Y 0.32594 0.65188 0.25000 1.00000
  Y12 Y 0.67406 0.34812 0.75000 1.00000
  Au1 Au 0.66322 0.32643 0.25000 1.00000
  Au2 Au 0.33678 0.67357 0.75000 1.00000
  Se1 Se 0.85917 0.71834 0.53856 1.00000
  Se2 Se 0.41436 0.82871 0.12496 1.00000
  Se3 Se 0.14083 0.28166 0.46144 1.00000
  Se4 Se 0.58564 0.17129 0.87504 1.00000
  Se5 Se 0.85917 0.71834 0.96144 1.00000
  Se6 Se 0.14083 0.28166 0.03856 1.00000
  Se7 Se 0.58564 0.17129 0.62496 1.00000
  Se8 Se 0.41436 0.82871 0.37504 1.00000
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