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Nd6Er8B

Alexandria ALEX

Alex-ID: agm072956503 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Er8B
Alex-ID
agm072956503
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
468.17
ų
Cell a
8.0865
Å
Cell b
8.0865
Å
Cell c
8.0865
Å
α angle
72.53
°
β angle
72.53
°
γ angle
72.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Er8B
Nd
6.00 · 40.0%
Er
8.00 · 53.3%
B
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-71.4660
eV
Raw total energy
-71.4660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1792
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

ErB2 Nd NdEr2

Computed at

2024-10-05 10:48:31.223027

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: agm072956503).

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 agm072956503
data_agm072956503
_cell_length_a     8.08655
_cell_length_b     8.08655
_cell_length_c     8.08655
_cell_angle_alpha  72.53411
_cell_angle_beta   72.53411
_cell_angle_gamma  72.53411
_cell_volume       468.16576
_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 0.81983 0.52749 0.39859 1.00000
  Nd2 Nd 0.52749 0.39859 0.81983 1.00000
  Nd3 Nd 0.39859 0.81983 0.52749 1.00000
  Nd4 Nd 0.18017 0.47251 0.60141 1.00000
  Nd5 Nd 0.47251 0.60141 0.18017 1.00000
  Nd6 Nd 0.60141 0.18017 0.47251 1.00000
  Er1 Er 0.74767 0.74767 0.74767 1.00000
  Er2 Er 0.25233 0.25233 0.25233 1.00000
  Er3 Er 0.10455 0.68241 0.96400 1.00000
  Er4 Er 0.68241 0.96400 0.10455 1.00000
  Er5 Er 0.96400 0.10455 0.68241 1.00000
  Er6 Er 0.89545 0.31759 0.03600 1.00000
  Er7 Er 0.31759 0.03600 0.89545 1.00000
  Er8 Er 0.03600 0.89545 0.31759 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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