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Nd6YEr2

Alexandria ALEX

Alex-ID: agm003481202 · Space group: C2/c (#15)

Basic Information

Formula
Nd6YEr2
Alex-ID
agm003481202
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
616.85
ų
Cell a
6.3130
Å
Cell b
10.8973
Å
Cell c
10.8973
Å
α angle
85.10
°
β angle
65.45
°
γ angle
65.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6YEr2
Nd
12.00 · 66.7%
Y
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
0.2017
eV/atom
Corrected total energy
-84.8157
eV
Raw total energy
-84.8157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1546_spg15

Decomposition

NdYEr Nd NdEr2

Computed at

2022-03-12 11:21:22.729710

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: agm003481202).

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 agm003481202
data_agm003481202
_cell_length_a     6.31304
_cell_length_b     10.89734
_cell_length_c     10.89734
_cell_angle_alpha  85.09740
_cell_angle_beta   65.45294
_cell_angle_gamma  65.45294
_cell_volume       616.84854
_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 0.40392 0.67361 0.43687 1.00000
  Nd2 Nd 0.09608 0.56313 0.32639 1.00000
  Nd3 Nd 0.59608 0.32639 0.56313 1.00000
  Nd4 Nd 0.90392 0.43687 0.67361 1.00000
  Nd5 Nd 0.81411 0.99170 0.42353 1.00000
  Nd6 Nd 0.68589 0.57647 0.00830 1.00000
  Nd7 Nd 0.18589 0.00830 0.57647 1.00000
  Nd8 Nd 0.31411 0.42353 0.99170 1.00000
  Nd9 Nd 0.26584 0.84897 0.93813 1.00000
  Nd10 Nd 0.23416 0.06187 0.15103 1.00000
  Nd11 Nd 0.73416 0.15103 0.06187 1.00000
  Nd12 Nd 0.76584 0.93813 0.84897 1.00000
  Y1 Y 0.25000 0.18002 0.81998 1.00000
  Y2 Y 0.75000 0.81998 0.18002 1.00000
  Er1 Er 0.20417 0.63025 0.76463 1.00000
  Er2 Er 0.29583 0.23537 0.36975 1.00000
  Er3 Er 0.79583 0.36975 0.23537 1.00000
  Er4 Er 0.70417 0.76463 0.63025 1.00000
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