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Nd5(YEr6)2

Alexandria ALEX

Alex-ID: agm005654468 · Space group: P-1 (#2)

Basic Information

Formula
Nd5(YEr6)2
Alex-ID
agm005654468
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
613.00
ų
Cell a
6.2761
Å
Cell b
9.0323
Å
Cell c
13.8424
Å
α angle
127.92
°
β angle
94.73
°
γ angle
92.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(YEr6)2
Nd
5.00 · 26.3%
Y
2.00 · 10.5%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-90.3253
eV
Raw total energy
-90.3252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_343_spg2

Decomposition

Nd2Er7 NdYEr NdEr2

Computed at

2023-06-26 18:58:57.162621

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: agm005654468).

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 agm005654468
data_agm005654468
_cell_length_a     6.27611
_cell_length_b     9.03230
_cell_length_c     13.84238
_cell_angle_alpha  127.92236
_cell_angle_beta   94.73369
_cell_angle_gamma  92.14129
_cell_volume       613.00457
_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 0.27094 0.50342 0.55555 1.00000
  Nd2 Nd 0.12270 0.66836 0.15532 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.87730 0.33164 0.84468 1.00000
  Nd5 Nd 0.72906 0.49658 0.44445 1.00000
  Y1 Y 0.54371 0.84046 0.84460 1.00000
  Y2 Y 0.45629 0.15954 0.15540 1.00000
  Er1 Er 0.98392 0.10974 0.26760 1.00000
  Er2 Er 0.07241 0.78717 0.95143 1.00000
  Er3 Er 0.60082 0.72874 0.05505 1.00000
  Er4 Er 0.18101 0.54517 0.33934 1.00000
  Er5 Er 0.64547 0.60659 0.24935 1.00000
  Er6 Er 0.50262 0.93735 0.61312 1.00000
  Er7 Er 0.49738 0.06265 0.38688 1.00000
  Er8 Er 0.81899 0.45483 0.66066 1.00000
  Er9 Er 0.35453 0.39341 0.75065 1.00000
  Er10 Er 0.92759 0.21283 0.04857 1.00000
  Er11 Er 0.39918 0.27126 0.94495 1.00000
  Er12 Er 0.01608 0.89026 0.73240 1.00000
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