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Nd2Er

Alexandria ALEX

Alex-ID: agm010198372 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd2Er
Alex-ID
agm010198372
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
202.30
ų
Cell a
3.6364
Å
Cell b
3.6364
Å
Cell c
17.6647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er
Nd
4.00 · 66.7%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-28.1187
eV
Raw total energy
-28.1187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0907
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2_423_spg194

Decomposition

NdEr2 Nd

Computed at

2025-01-05 18:49:30

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: agm010198372).

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 agm010198372
data_agm010198372
_cell_length_a     3.63643
_cell_length_b     3.63643
_cell_length_c     17.66467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.29604
_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 0.66667 0.33333 0.91320 1.00000
  Nd2 Nd 0.66667 0.33333 0.58680 1.00000
  Nd3 Nd 0.33333 0.66667 0.08680 1.00000
  Nd4 Nd 0.33333 0.66667 0.41320 1.00000
  Er1 Er 0.00000 0.00000 0.25000 1.00000
  Er2 Er 0.00000 0.00000 0.75000 1.00000
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