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Nd2Er6Sc

Alexandria ALEX

Alex-ID: agm005651372 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd2Er6Sc
Alex-ID
agm005651372
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
276.69
ų
Cell a
3.4247
Å
Cell b
9.6535
Å
Cell c
10.2509
Å
α angle
118.09
°
β angle
70.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er6Sc
Nd
2.00 · 22.2%
Er
6.00 · 66.7%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
0.1009
eV/atom
Corrected total energy
-42.3457
eV
Raw total energy
-42.3457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4542
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Nd2Er7 NdEr2 Sc

Computed at

2023-07-12 22:26:35.814093

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: agm005651372).

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 agm005651372
data_agm005651372
_cell_length_a     3.42472
_cell_length_b     9.65351
_cell_length_c     10.25094
_cell_angle_alpha  118.09011
_cell_angle_beta   70.47140
_cell_angle_gamma  89.99999
_cell_volume       276.68739
_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 0.33341 0.33330 0.66661 1.00000
  Nd2 Nd 0.66659 0.66670 0.33339 1.00000
  Er1 Er 0.82770 1.00000 0.67193 1.00000
  Er2 Er 0.17230 0.32807 0.32807 1.00000
  Er3 Er 0.17230 0.00000 0.32807 1.00000
  Er4 Er 0.50000 0.32822 1.00000 1.00000
  Er5 Er 0.82770 0.67193 0.67193 1.00000
  Er6 Er 0.50000 0.67178 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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