Navigation

HEAS Data Platform · Materials Science Database

YZn3Rh2

Alexandria ALEX

Alex-ID: agm005702222 · Space group: Cmcm (#63)

Basic Information

Formula
YZn3Rh2
Alex-ID
agm005702222
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
209.25
ų
Cell a
5.7608
Å
Cell b
6.0345
Å
Cell c
6.0345
Å
α angle
94.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn3Rh2
Y
2.00 · 16.7%
Zn
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.5071
eV/atom
Corrected total energy
-56.0862
eV
Raw total energy
-56.0862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_73_spg63

Decomposition

Zn2Rh YZnRh

Computed at

2023-08-25 11:28:31.621339

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: agm005702222).

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 agm005702222
data_agm005702222
_cell_length_a     5.76084
_cell_length_b     6.03449
_cell_length_c     6.03450
_cell_angle_alpha  94.07729
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.25092
_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 0.25000 0.36274 0.36274 1.00000
  Y2 Y 0.75000 0.63726 0.63726 1.00000
  Zn1 Zn 0.75000 0.43592 0.09067 1.00000
  Zn2 Zn 0.75000 0.09067 0.43592 1.00000
  Zn3 Zn 0.25000 0.56408 0.90933 1.00000
  Zn4 Zn 0.75000 0.00779 0.00779 1.00000
  Zn5 Zn 0.25000 0.99221 0.99221 1.00000
  Zn6 Zn 0.25000 0.90933 0.56408 1.00000
  Rh1 Rh 0.50000 0.76031 0.23969 1.00000
  Rh2 Rh 0.00000 0.76031 0.23969 1.00000
  Rh3 Rh 0.00000 0.23969 0.76031 1.00000
  Rh4 Rh 0.50000 0.23969 0.76031 1.00000
Get direct link