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Ac4YSe6

Alexandria ALEX

Alex-ID: agm006058043 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ac4YSe6
Alex-ID
agm006058043
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
652.27
ų
Cell a
8.6727
Å
Cell b
8.6727
Å
Cell c
8.6727
Å
α angle
89.58
°
β angle
89.58
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4YSe6
Ac
8.00 · 36.4%
Y
2.00 · 9.1%
Se
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-1.8548
eV/atom
Corrected total energy
-128.4861
eV
Raw total energy
-128.4861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_35_spg167

Decomposition

Y5Se6 Ac2Se3 AcSe

Computed at

2023-10-08 15:59:35

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: agm006058043).

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 agm006058043
data_agm006058043
_cell_length_a     8.67269
_cell_length_b     8.67269
_cell_length_c     8.67269
_cell_angle_alpha  89.58364
_cell_angle_beta   89.58363
_cell_angle_gamma  90.41637
_cell_volume       652.26996
_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 0.37021 0.12979 0.25000 1.00000
  Ac2 Ac 0.87021 0.25000 0.37021 1.00000
  Ac3 Ac 0.25000 0.62979 0.12979 1.00000
  Ac4 Ac 0.25000 0.25000 0.75000 1.00000
  Ac5 Ac 0.75000 0.75000 0.25000 1.00000
  Ac6 Ac 0.75000 0.37021 0.87021 1.00000
  Ac7 Ac 0.12979 0.75000 0.62979 1.00000
  Ac8 Ac 0.62979 0.87021 0.75000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.68931 0.06174 0.08143 1.00000
  Se2 Se 0.08143 0.31069 0.06174 1.00000
  Se3 Se 0.58143 0.43826 0.18931 1.00000
  Se4 Se 0.93826 0.08143 0.68931 1.00000
  Se5 Se 0.56174 0.18931 0.58143 1.00000
  Se6 Se 0.18931 0.41857 0.43826 1.00000
  Se7 Se 0.81069 0.58143 0.56174 1.00000
  Se8 Se 0.43826 0.81069 0.41857 1.00000
  Se9 Se 0.06174 0.91857 0.31069 1.00000
  Se10 Se 0.41857 0.56174 0.81069 1.00000
  Se11 Se 0.91857 0.68931 0.93826 1.00000
  Se12 Se 0.31069 0.93826 0.91857 1.00000
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