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Nd6Er3Sc

Alexandria ALEX

Alex-ID: agm005996049 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Er3Sc
Alex-ID
agm005996049
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
336.14
ų
Cell a
9.8682
Å
Cell b
9.8682
Å
Cell c
6.9532
Å
α angle
44.80
°
β angle
44.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Er3Sc
Nd
6.00 · 60.0%
Er
3.00 · 30.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2156
eV/atom
Formation energy
0.2138
eV/atom
Corrected total energy
-46.5165
eV
Raw total energy
-46.5165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8226
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Nd NdEr2 Sc

Computed at

2023-09-21 17:33:13

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: agm005996049).

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 agm005996049
data_agm005996049
_cell_length_a     9.86816
_cell_length_b     9.86816
_cell_length_c     6.95318
_cell_angle_alpha  44.79643
_cell_angle_beta   44.79644
_cell_angle_gamma  60.00000
_cell_volume       336.13850
_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 0.93217 0.60359 0.20263 1.00000
  Nd2 Nd 0.26160 0.93217 0.20263 1.00000
  Nd3 Nd 0.60359 0.26160 0.20263 1.00000
  Nd4 Nd 0.09579 0.43797 0.69878 1.00000
  Nd5 Nd 0.76746 0.09579 0.69878 1.00000
  Nd6 Nd 0.43797 0.76746 0.69878 1.00000
  Er1 Er 0.35046 0.35046 0.94862 1.00000
  Er2 Er 0.60476 0.60476 0.18572 1.00000
  Er3 Er 0.09587 0.09587 0.71240 1.00000
  Sc1 Sc 0.85032 0.85032 0.44903 1.00000
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