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NdEr5Ni2

Alexandria ALEX

Alex-ID: agm006017289 · Space group: Cmcm (#63)

Basic Information

Formula
NdEr5Ni2
Alex-ID
agm006017289
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
424.51
ų
Cell a
3.6186
Å
Cell b
6.7044
Å
Cell c
18.1720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr5Ni2
Nd
2.00 · 12.5%
Er
10.00 · 62.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-80.7834
eV
Raw total energy
-80.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
22.6145
Total magnetisation
0.0130
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

Er3Ni ErNi Nd

Computed at

2023-09-02 18:13:56

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: agm006017289).

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 agm006017289
data_agm006017289
_cell_length_a     3.61865
_cell_length_b     6.70437
_cell_length_c     18.17197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.65668
_cell_volume       424.50763
_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
  Nd1 Nd 0.67299 0.34597 0.75000 1.00000
  Nd2 Nd 0.32701 0.65403 0.25000 1.00000
  Er1 Er 0.93629 0.87259 0.90815 1.00000
  Er2 Er 0.93629 0.87259 0.59185 1.00000
  Er3 Er 0.33172 0.66344 0.44498 1.00000
  Er4 Er 0.33172 0.66344 0.05502 1.00000
  Er5 Er 0.59788 0.19576 0.25000 1.00000
  Er6 Er 0.40212 0.80424 0.75000 1.00000
  Er7 Er 0.66828 0.33656 0.55502 1.00000
  Er8 Er 0.66828 0.33656 0.94498 1.00000
  Er9 Er 0.06371 0.12741 0.09185 1.00000
  Er10 Er 0.06371 0.12741 0.40815 1.00000
  Ni1 Ni 0.72043 0.44085 0.36822 1.00000
  Ni2 Ni 0.72043 0.44085 0.13178 1.00000
  Ni3 Ni 0.27957 0.55915 0.63178 1.00000
  Ni4 Ni 0.27957 0.55915 0.86822 1.00000
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