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Nd5Y12Er

Alexandria ALEX

Alex-ID: agm065800545 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Y12Er
Alex-ID
agm065800545
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
592.02
ų
Cell a
6.2533
Å
Cell b
6.2533
Å
Cell c
17.6040
Å
α angle
86.62
°
β angle
93.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y12Er
Nd
5.00 · 27.8%
Y
12.00 · 66.7%
Er
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-105.9026
eV
Raw total energy
-105.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
24.2642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_107_spg5

Decomposition

NdY2 YEr5 Y5Er

Computed at

2025-02-28 22:11:12

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: agm065800545).

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 agm065800545
data_agm065800545
_cell_length_a     6.25330
_cell_length_b     6.25330
_cell_length_c     17.60400
_cell_angle_alpha  86.61541
_cell_angle_beta   93.38459
_cell_angle_gamma  60.00491
_cell_volume       592.01656
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16674 0.16674 0.00000 1.00000
  Nd3 Nd 0.83326 0.83326 0.00000 1.00000
  Nd4 Nd 0.66664 0.66664 0.50000 1.00000
  Nd5 Nd 0.33336 0.33336 0.50000 1.00000
  Y1 Y 0.22280 0.77720 0.16746 1.00000
  Y2 Y 0.77720 0.22280 0.83254 1.00000
  Y3 Y 0.38854 0.61146 0.66806 1.00000
  Y4 Y 0.61146 0.38854 0.33194 1.00000
  Y5 Y 0.05615 0.27636 0.66805 1.00000
  Y6 Y 0.27636 0.05615 0.33195 1.00000
  Y7 Y 0.72364 0.94385 0.66805 1.00000
  Y8 Y 0.94385 0.72364 0.33195 1.00000
  Y9 Y 0.11073 0.55578 0.83252 1.00000
  Y10 Y 0.44422 0.88927 0.83252 1.00000
  Y11 Y 0.55578 0.11073 0.16748 1.00000
  Y12 Y 0.88927 0.44422 0.16748 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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