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Y2ZnFe2Rh5

Alexandria ALEX

Alex-ID: agm005135609 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2ZnFe2Rh5
Alex-ID
agm005135609
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
331.21
ų
Cell a
3.6748
Å
Cell b
9.4937
Å
Cell c
9.4937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ZnFe2Rh5
Y
4.00 · 20.0%
Zn
2.00 · 10.0%
Fe
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.3729
eV/atom
Corrected total energy
-143.2320
eV
Raw total energy
-143.2320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5352
Total magnetisation
14.2369
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Zn4Rh3 YRh2 Zn2FeRh3 Fe

Computed at

2022-07-14 19:16:52.843904

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: agm005135609).

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 agm005135609
data_agm005135609
_cell_length_a     3.67482
_cell_length_b     9.49371
_cell_length_c     9.49371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.21357
_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 0.67702 0.17702 1.00000
  Y2 Y 0.00000 0.32298 0.82298 1.00000
  Y3 Y 0.00000 0.17702 0.32298 1.00000
  Y4 Y 0.00000 0.82298 0.67702 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.12198 0.62198 1.00000
  Fe2 Fe 0.00000 0.87802 0.37802 1.00000
  Fe3 Fe 0.00000 0.62198 0.87802 1.00000
  Fe4 Fe 0.00000 0.37802 0.12198 1.00000
  Rh1 Rh 0.50000 0.20529 0.06532 1.00000
  Rh2 Rh 0.50000 0.79471 0.93468 1.00000
  Rh3 Rh 0.50000 0.06532 0.79471 1.00000
  Rh4 Rh 0.50000 0.70529 0.43468 1.00000
  Rh5 Rh 0.50000 0.93468 0.20529 1.00000
  Rh6 Rh 0.50000 0.29471 0.56532 1.00000
  Rh7 Rh 0.50000 0.56532 0.70529 1.00000
  Rh8 Rh 0.50000 0.43468 0.29471 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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