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Y2Zr3Rh4

Alexandria ALEX

Alex-ID: agm005681202 · Space group: P2_1/c (#14)

Basic Information

Formula
Y2Zr3Rh4
Alex-ID
agm005681202
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
371.08
ų
Cell a
7.6143
Å
Cell b
7.1684
Å
Cell c
7.2346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zr3Rh4
Y
4.00 · 22.2%
Zr
6.00 · 33.3%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.7511
eV/atom
Corrected total energy
-149.4723
eV
Raw total energy
-149.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
11.2824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Y5Rh3 Zr2Rh ZrRh

Computed at

2023-06-30 22:16:59.554530

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: agm005681202).

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 agm005681202
data_agm005681202
_cell_length_a     7.61428
_cell_length_b     7.16844
_cell_length_c     7.23461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.99568
_cell_volume       371.07900
_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 0.58013 0.19380 0.32638 1.00000
  Y2 Y 0.91987 0.80620 0.82638 1.00000
  Y3 Y 0.41987 0.80620 0.67362 1.00000
  Y4 Y 0.08013 0.19380 0.17362 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.75080 0.24830 0.84067 1.00000
  Zr4 Zr 0.74920 0.75170 0.34067 1.00000
  Zr5 Zr 0.24920 0.75170 0.15933 1.00000
  Zr6 Zr 0.25080 0.24830 0.65933 1.00000
  Rh1 Rh 0.86644 0.09420 0.54739 1.00000
  Rh2 Rh 0.63356 0.90580 0.04739 1.00000
  Rh3 Rh 0.13356 0.90580 0.45261 1.00000
  Rh4 Rh 0.36644 0.09420 0.95261 1.00000
  Rh5 Rh 0.87775 0.50623 0.14156 1.00000
  Rh6 Rh 0.62225 0.49377 0.64156 1.00000
  Rh7 Rh 0.12225 0.49377 0.85844 1.00000
  Rh8 Rh 0.37775 0.50623 0.35844 1.00000
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