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NdEr6

Alexandria ALEX

Alex-ID: agm017759381 · Space group: I4/mmm (#139)

Basic Information

Formula
NdEr6
Alex-ID
agm017759381
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.73
ų
Cell a
17.6607
Å
Cell b
17.6607
Å
Cell c
17.6607
Å
α angle
168.53
°
β angle
168.53
°
γ angle
16.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr6
Nd
1.00 · 14.3%
Er
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-31.9676
eV
Raw total energy
-31.9676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_5_spg139

Decomposition

NdEr8 Nd2Er7

Computed at

2025-05-25 23:03:01

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: agm017759381).

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 agm017759381
data_agm017759381
_cell_length_a     17.66065
_cell_length_b     17.66065
_cell_length_c     17.66065
_cell_angle_alpha  168.53203
_cell_angle_beta   168.53203
_cell_angle_gamma  16.24546
_cell_volume       217.73017
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.21476 0.21476 0.00000 1.00000
  Er2 Er 0.78524 0.78524 0.00000 1.00000
  Er3 Er 0.07376 0.07376 0.00000 1.00000
  Er4 Er 0.92624 0.92624 0.00000 1.00000
  Er5 Er 0.35563 0.35563 0.00000 1.00000
  Er6 Er 0.64437 0.64437 0.00000 1.00000
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