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Er3Zn9Rh2

Alexandria ALEX

Alex-ID: agm005605239 · Space group: Immm (#71)

Basic Information

Formula
Er3Zn9Rh2
Alex-ID
agm005605239
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.38
ų
Cell a
4.3345
Å
Cell b
8.0026
Å
Cell c
8.0026
Å
α angle
68.74
°
β angle
74.29
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn9Rh2
Er
3.00 · 21.4%
Zn
9.00 · 64.3%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.4363
eV/atom
Corrected total energy
-46.0043
eV
Raw total energy
-46.0043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

ErZn3 ErZnRh ErZn4Rh

Computed at

2023-06-15 06:43:04.284772

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: agm005605239).

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 agm005605239
data_agm005605239
_cell_length_a     4.33451
_cell_length_b     8.00265
_cell_length_c     8.00265
_cell_angle_alpha  68.73797
_cell_angle_beta   74.28708
_cell_angle_gamma  74.28708
_cell_volume       244.37665
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.69226 0.30774 0.30774 1.00000
  Er3 Er 0.30774 0.69226 0.69226 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66277 0.97643 0.69803 1.00000
  Zn3 Zn 0.33723 0.02357 0.30197 1.00000
  Zn4 Zn 0.66277 0.69803 0.97643 1.00000
  Zn5 Zn 0.33723 0.30197 0.02357 1.00000
  Zn6 Zn 0.87196 0.85027 0.40581 1.00000
  Zn7 Zn 0.12804 0.14973 0.59419 1.00000
  Zn8 Zn 0.87196 0.40581 0.85027 1.00000
  Zn9 Zn 0.12804 0.59419 0.14973 1.00000
  Rh1 Rh 0.50000 0.31992 0.68008 1.00000
  Rh2 Rh 0.50000 0.68008 0.31992 1.00000
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