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NaNdEr

Alexandria ALEX

Alex-ID: agm005659540 · Space group: P6/mmm (#191)

Basic Information

Formula
NaNdEr
Alex-ID
agm005659540
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
198.75
ų
Cell a
5.6513
Å
Cell b
5.6513
Å
Cell c
7.1860
Å
α angle
89.99
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdEr
Na
2.00 · 33.3%
Nd
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1714
eV/atom
Corrected total energy
-20.2804
eV
Raw total energy
-20.2804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.1122
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

NdEr2 Na Nd

Computed at

2023-06-19 10:54:30.597104

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: agm005659540).

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 agm005659540
data_agm005659540
_cell_length_a     5.65128
_cell_length_b     5.65133
_cell_length_c     7.18600
_cell_angle_alpha  89.99211
_cell_angle_beta   89.98787
_cell_angle_gamma  59.99787
_cell_volume       198.74923
_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
  Na1 Na 0.62834 0.97858 0.79108 1.00000
  Na2 Na 0.96174 0.31167 0.79055 1.00000
  Nd1 Nd 0.29551 0.64530 0.52348 1.00000
  Nd2 Nd 0.29556 0.64537 0.05806 1.00000
  Er1 Er 0.62900 0.97870 0.29087 1.00000
  Er2 Er 0.96232 0.31204 0.29067 1.00000
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