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Nd6Y5Er

Alexandria ALEX

Alex-ID: agm003675855 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Y5Er
Alex-ID
agm003675855
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.66
ų
Cell a
11.8775
Å
Cell b
6.2912
Å
Cell c
6.2900
Å
α angle
59.99
°
β angle
84.95
°
γ angle
79.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Y5Er
Nd
6.00 · 50.0%
Y
5.00 · 41.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-65.3825
eV
Raw total energy
-65.3825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
13.8963
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

NdY2 NdYEr Nd

Computed at

2022-04-10 05:04:31.400047

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: agm003675855).

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 agm003675855
data_agm003675855
_cell_length_a     11.87753
_cell_length_b     6.29120
_cell_length_c     6.29001
_cell_angle_alpha  59.99373
_cell_angle_beta   84.94977
_cell_angle_gamma  79.86170
_cell_volume       400.66377
_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 0.75067 0.08254 0.33228 1.00000
  Nd2 Nd 0.24933 0.58518 0.33228 1.00000
  Nd3 Nd 0.24932 0.24980 0.00000 1.00000
  Nd4 Nd 0.75068 0.75020 1.00000 1.00000
  Nd5 Nd 0.75067 0.41482 0.66772 1.00000
  Nd6 Nd 0.24933 0.91746 0.66772 1.00000
  Y1 Y 0.50000 0.16660 0.66680 1.00000
  Y2 Y 0.00000 0.33332 0.33335 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 1.00000 0.66668 0.66665 1.00000
  Y5 Y 0.50000 0.83340 0.33320 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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