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Nd3Er

Alexandria ALEX

Alex-ID: agm024804120 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Er
Alex-ID
agm024804120
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.46
ų
Cell a
17.6822
Å
Cell b
17.6822
Å
Cell c
6.2862
Å
α angle
86.49
°
β angle
93.51
°
γ angle
167.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er
Nd
9.00 · 75.0%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-56.4746
eV
Raw total energy
-56.4745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
15.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5080_spg10

Decomposition

NdEr2 Nd

Computed at

2025-02-02 11:26:04

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: agm024804120).

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 agm024804120
data_agm024804120
_cell_length_a     17.68220
_cell_length_b     17.68220
_cell_length_c     6.28617
_cell_angle_alpha  86.49254
_cell_angle_beta   93.50746
_cell_angle_gamma  167.98217
_cell_volume       408.45999
_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 0.25139 0.74861 0.74910 1.00000
  Nd2 Nd 0.74861 0.25139 0.25090 1.00000
  Nd3 Nd 0.58481 0.41519 0.19441 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.41519 0.58481 0.80559 1.00000
  Nd6 Nd 0.91721 0.08279 0.30683 1.00000
  Nd7 Nd 0.08279 0.91721 0.69317 1.00000
  Nd8 Nd 0.66686 0.33314 0.88586 1.00000
  Nd9 Nd 0.33314 0.66686 0.11414 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16675 0.83325 0.39053 1.00000
  Er3 Er 0.83325 0.16675 0.60947 1.00000
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