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Er5(NiRh)2

Alexandria ALEX

Alex-ID: agm008976909 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Er5(NiRh)2
Alex-ID
agm008976909
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
383.79
ų
Cell a
8.1121
Å
Cell b
8.1121
Å
Cell c
7.2417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(NiRh)2
Er
10.00 · 55.6%
Ni
4.00 · 22.2%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.6051
eV/atom
Corrected total energy
-109.0612
eV
Raw total energy
-109.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Er5Rh3 ErNi ErRh

Computed at

2024-05-10 06:45:34.361216

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: agm008976909).

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 agm008976909
data_agm008976909
_cell_length_a     8.11214
_cell_length_b     8.11214
_cell_length_c     7.24173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.35573
_cell_volume       383.79486
_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 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.81496 0.53836 0.67088 1.00000
  Er4 Er 0.46164 0.18504 0.32912 1.00000
  Er5 Er 0.96164 0.68504 0.17088 1.00000
  Er6 Er 0.31496 0.03836 0.82912 1.00000
  Er7 Er 0.18504 0.46164 0.32912 1.00000
  Er8 Er 0.53836 0.81496 0.67088 1.00000
  Er9 Er 0.03836 0.31496 0.82912 1.00000
  Er10 Er 0.68504 0.96164 0.17088 1.00000
  Ni1 Ni 0.88206 0.88206 0.88475 1.00000
  Ni2 Ni 0.11794 0.11794 0.11525 1.00000
  Ni3 Ni 0.61794 0.61794 0.38475 1.00000
  Ni4 Ni 0.38206 0.38206 0.61525 1.00000
  Rh1 Rh 0.20332 0.79668 0.50000 1.00000
  Rh2 Rh 0.70332 0.29668 0.00000 1.00000
  Rh3 Rh 0.79668 0.20332 0.50000 1.00000
  Rh4 Rh 0.29668 0.70332 0.00000 1.00000
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