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ErNi3Rh2

Alexandria ALEX

Alex-ID: agm032840428 · Space group: Cmmm (#65)

Basic Information

Formula
ErNi3Rh2
Alex-ID
agm032840428
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.28
ų
Cell a
4.9842
Å
Cell b
4.9842
Å
Cell c
4.0316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNi3Rh2
Er
1.00 · 16.7%
Ni
3.00 · 50.0%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.3599
eV/atom
Corrected total energy
-38.7769
eV
Raw total energy
-38.7769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3641
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

ErRh2 Ni

Computed at

2024-09-13 13:33:12.466486

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: agm032840428).

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 agm032840428
data_agm032840428
_cell_length_a     4.98425
_cell_length_b     4.98425
_cell_length_c     4.03155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.95067
_cell_volume       89.27754
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.15711 0.84289 0.00000 1.00000
  Ni2 Ni 0.84289 0.15711 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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