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ErZr5Rh6

Alexandria ALEX

Alex-ID: agm006114795 · Space group: Cmmm (#65)

Basic Information

Formula
ErZr5Rh6
Alex-ID
agm006114795
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.82
ų
Cell a
4.6805
Å
Cell b
6.6581
Å
Cell c
7.3911
Å
α angle
90.00
°
β angle
71.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZr5Rh6
Rh
6.00 · 50.0%
Zr
5.00 · 41.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.7846
eV/atom
Corrected total energy
-100.8272
eV
Raw total energy
-100.8272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3690
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Er5ZrRh6 ZrRh

Computed at

2023-09-19 18:18:26.390293

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: agm006114795).

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 agm006114795
data_agm006114795
_cell_length_a     4.68054
_cell_length_b     6.65813
_cell_length_c     7.39111
_cell_angle_alpha  90.00013
_cell_angle_beta   71.80818
_cell_angle_gamma  90.00013
_cell_volume       218.82092
_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
  Rh1 Rh 0.82875 0.74633 0.34222 1.00000
  Rh2 Rh 0.82877 0.25366 0.34223 1.00000
  Rh3 Rh 0.50001 0.25756 1.00000 1.00000
  Rh4 Rh 0.49999 0.74244 0.00000 1.00000
  Rh5 Rh 0.17123 0.74634 0.65777 1.00000
  Rh6 Rh 0.17125 0.25367 0.65778 1.00000
  Zr1 Zr 0.66647 0.50000 0.66770 1.00000
  Zr2 Zr 0.33262 1.00000 0.33459 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.66738 0.00000 0.66541 1.00000
  Zr5 Zr 0.33353 0.50000 0.33230 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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