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Nd3Er8

Alexandria ALEX

Alex-ID: agm007805962 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Er8
Alex-ID
agm007805962
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.19
ų
Cell a
6.1451
Å
Cell b
6.1451
Å
Cell c
16.6466
Å
α angle
90.07
°
β angle
90.07
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er8
Nd
3.00 · 27.3%
Er
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-50.5906
eV
Raw total energy
-50.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_85_spg12

Decomposition

NdEr2 Nd2Er7

Computed at

2024-05-10 05:56:58.783214

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: agm007805962).

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 agm007805962
data_agm007805962
_cell_length_a     6.14510
_cell_length_b     6.14510
_cell_length_c     16.64661
_cell_angle_alpha  90.06617
_cell_angle_beta   90.06617
_cell_angle_gamma  33.63473
_cell_volume       348.18663
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.90988 0.90988 0.13712 1.00000
  Nd3 Nd 0.09012 0.09012 0.86288 1.00000
  Er1 Er 0.72761 0.72761 0.40898 1.00000
  Er2 Er 0.27239 0.27239 0.59102 1.00000
  Er3 Er 0.54526 0.54526 0.68164 1.00000
  Er4 Er 0.45474 0.45474 0.31836 1.00000
  Er5 Er 0.81811 0.81811 0.77185 1.00000
  Er6 Er 0.18189 0.18189 0.22815 1.00000
  Er7 Er 0.63794 0.63794 0.04631 1.00000
  Er8 Er 0.36206 0.36206 0.95369 1.00000
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