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Nd5Y5Er

Alexandria ALEX

Alex-ID: agm003672913 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Y5Er
Alex-ID
agm003672913
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.24
ų
Cell a
6.0916
Å
Cell b
9.8853
Å
Cell c
6.9953
Å
α angle
108.32
°
β angle
90.00
°
γ angle
107.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y5Er
Nd
5.00 · 45.5%
Y
5.00 · 45.5%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2717
eV/atom
Formation energy
0.2647
eV/atom
Corrected total energy
-57.8280
eV
Raw total energy
-57.8280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.4368
Total magnetisation
0.9572
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

NdY2 NdYEr Nd

Computed at

2022-04-09 19:16:12.350668

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: agm003672913).

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 agm003672913
data_agm003672913
_cell_length_a     6.09161
_cell_length_b     9.88528
_cell_length_c     6.99531
_cell_angle_alpha  108.31808
_cell_angle_beta   90.00000
_cell_angle_gamma  107.94569
_cell_volume       378.24473
_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 0.67198 0.34395 0.18622 1.00000
  Nd2 Nd 0.62572 0.25145 0.64127 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.37428 0.74855 0.35873 1.00000
  Nd5 Nd 0.32802 0.65605 0.81378 1.00000
  Y1 Y 0.82592 0.65184 0.07804 1.00000
  Y2 Y 0.82275 0.64550 0.58396 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17725 0.35450 0.41604 1.00000
  Y5 Y 0.17408 0.34816 0.92196 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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