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YbZn3Cu2

Alexandria ALEX

Alex-ID: agm077664709 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
YbZn3Cu2
Alex-ID
agm077664709
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
300.53
ų
Cell a
9.1718
Å
Cell b
9.1718
Å
Cell c
4.1252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbZn3Cu2
Yb
3.00 · 16.7%
Zn
9.00 · 50.0%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-45.0398
eV
Raw total energy
-45.0398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
47.1913
Total magnetisation
-0.1829
μB

Additional Information

Prototype ID

AB2C3_54_spg191

Decomposition

YbZn3Cu2

Computed at

2025-01-09 06:22:54

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: agm077664709).

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 agm077664709
data_agm077664709
_cell_length_a     9.17181
_cell_length_b     9.17181
_cell_length_c     4.12521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.52954
_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
  Yb1 Yb 0.33333 0.66667 0.00000 1.00000
  Yb2 Yb 0.66667 0.33333 0.00000 1.00000
  Yb3 Yb 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.29585 0.00000 1.00000
  Zn2 Zn 0.00000 0.70415 0.00000 1.00000
  Zn3 Zn 0.70415 0.00000 0.00000 1.00000
  Zn4 Zn 0.29585 0.00000 0.00000 1.00000
  Zn5 Zn 0.70415 0.70415 0.00000 1.00000
  Zn6 Zn 0.29585 0.29585 0.00000 1.00000
  Zn7 Zn 0.00000 0.50000 0.50000 1.00000
  Zn8 Zn 0.50000 0.00000 0.50000 1.00000
  Zn9 Zn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.18566 0.37132 0.50000 1.00000
  Cu2 Cu 0.81434 0.62868 0.50000 1.00000
  Cu3 Cu 0.81434 0.18566 0.50000 1.00000
  Cu4 Cu 0.18566 0.81434 0.50000 1.00000
  Cu5 Cu 0.62868 0.81434 0.50000 1.00000
  Cu6 Cu 0.37132 0.18566 0.50000 1.00000
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