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Y2Zn5Cu2Rh

Alexandria ALEX

Alex-ID: agm005135485 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Zn5Cu2Rh
Alex-ID
agm005135485
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
341.70
ų
Cell a
4.0026
Å
Cell b
9.2396
Å
Cell c
9.2396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn5Cu2Rh
Y
4.00 · 20.0%
Zn
10.00 · 50.0%
Cu
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.2683
eV/atom
Corrected total energy
-75.3422
eV
Raw total energy
-75.3422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

YZn4Rh YZn3Cu2 YZnRh

Computed at

2022-07-14 18:44:14.650799

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: agm005135485).

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 agm005135485
data_agm005135485
_cell_length_a     4.00260
_cell_length_b     9.23962
_cell_length_c     9.23962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.70437
_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 0.00000 0.68505 0.18505 1.00000
  Y2 Y 0.00000 0.31495 0.81495 1.00000
  Y3 Y 0.00000 0.18505 0.31495 1.00000
  Y4 Y 0.00000 0.81495 0.68505 1.00000
  Zn1 Zn 0.50000 0.19895 0.04832 1.00000
  Zn2 Zn 0.50000 0.80105 0.95168 1.00000
  Zn3 Zn 0.50000 0.04832 0.80105 1.00000
  Zn4 Zn 0.50000 0.69895 0.45168 1.00000
  Zn5 Zn 0.50000 0.95168 0.19895 1.00000
  Zn6 Zn 0.50000 0.30105 0.54832 1.00000
  Zn7 Zn 0.50000 0.54832 0.69895 1.00000
  Zn8 Zn 0.50000 0.45168 0.30105 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.10991 0.60991 1.00000
  Cu2 Cu 0.00000 0.89009 0.39009 1.00000
  Cu3 Cu 0.00000 0.60991 0.89009 1.00000
  Cu4 Cu 0.00000 0.39009 0.10991 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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