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NdErNi

Alexandria ALEX

Alex-ID: agm005701637 · Space group: C2/m (#12)

Basic Information

Formula
NdErNi
Alex-ID
agm005701637
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.21
ų
Cell a
3.7146
Å
Cell b
6.9901
Å
Cell c
6.3446
Å
α angle
104.42
°
β angle
107.00
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErNi
Nd
2.00 · 33.3%
Er
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-31.7592
eV
Raw total energy
-31.7592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
6.1141
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

ErNi Nd

Computed at

2023-06-19 11:12:46.391684

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: agm005701637).

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 agm005701637
data_agm005701637
_cell_length_a     3.71463
_cell_length_b     6.99011
_cell_length_c     6.34458
_cell_angle_alpha  104.41544
_cell_angle_beta   107.00424
_cell_angle_gamma  74.55252
_cell_volume       149.21022
_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 0.07410 0.52855 0.07261 1.00000
  Nd2 Nd 0.74181 0.68609 0.56482 1.00000
  Er1 Er 0.49252 0.22046 0.60123 1.00000
  Er2 Er 0.32333 0.99417 0.03615 1.00000
  Ni1 Ni 0.78602 0.27607 0.24371 1.00000
  Ni2 Ni 0.02950 0.93837 0.39358 1.00000
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