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Y2Zn5Cu12

Alexandria ALEX

Alex-ID: agm005676671 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Zn5Cu12
Alex-ID
agm005676671
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.53
ų
Cell a
6.5579
Å
Cell b
6.5579
Å
Cell c
6.5579
Å
α angle
82.60
°
β angle
82.60
°
γ angle
82.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn5Cu12
Y
2.00 · 10.5%
Zn
5.00 · 26.3%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.1249
eV/atom
Corrected total energy
-71.6089
eV
Raw total energy
-71.6089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
10.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

YZn2Cu3 YZn3Cu2 Cu

Computed at

2023-06-23 04:51:51.937489

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: agm005676671).

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 agm005676671
data_agm005676671
_cell_length_a     6.55791
_cell_length_b     6.55791
_cell_length_c     6.55791
_cell_angle_alpha  82.59511
_cell_angle_beta   82.59511
_cell_angle_gamma  82.59511
_cell_volume       275.53261
_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 0.64918 0.64918 0.64918 1.00000
  Y2 Y 0.35082 0.35082 0.35082 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.90084 0.90084 0.90084 1.00000
  Zn5 Zn 0.09916 0.09916 0.09916 1.00000
  Cu1 Cu 0.30154 0.69846 1.00000 1.00000
  Cu2 Cu 0.69846 0.00000 0.30154 1.00000
  Cu3 Cu 1.00000 0.30154 0.69846 1.00000
  Cu4 Cu 0.69846 0.30154 0.00000 1.00000
  Cu5 Cu 0.30154 1.00000 0.69846 1.00000
  Cu6 Cu 0.00000 0.69846 0.30154 1.00000
  Cu7 Cu 0.34803 0.34803 0.84341 1.00000
  Cu8 Cu 0.34803 0.84341 0.34803 1.00000
  Cu9 Cu 0.84341 0.34803 0.34803 1.00000
  Cu10 Cu 0.65197 0.15659 0.65197 1.00000
  Cu11 Cu 0.65197 0.65197 0.15659 1.00000
  Cu12 Cu 0.15659 0.65197 0.65197 1.00000
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