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Nd2Y7Er3

Alexandria ALEX

Alex-ID: agm005602142 · Space group: P2/m (#10)

Basic Information

Formula
Nd2Y7Er3
Alex-ID
agm005602142
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
390.53
ų
Cell a
3.5241
Å
Cell b
6.3655
Å
Cell c
17.9867
Å
α angle
75.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y7Er3
Nd
2.00 · 16.7%
Y
7.00 · 58.3%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-67.5197
eV
Raw total energy
-67.5197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
18.6292
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

NdY2 YEr5 Y5Er

Computed at

2023-06-13 19:29:54.838809

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: agm005602142).

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 agm005602142
data_agm005602142
_cell_length_a     3.52411
_cell_length_b     6.36555
_cell_length_c     17.98674
_cell_angle_alpha  75.43368
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.52503
_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 0.61219 0.32715 1.00000
  Nd2 Nd 0.50000 0.38781 0.67285 1.00000
  Y1 Y 0.50000 0.24164 0.50169 1.00000
  Y2 Y 0.50000 0.75836 0.49831 1.00000
  Y3 Y 0.00000 0.55978 0.16334 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.00000 0.44022 0.83666 1.00000
  Y6 Y 0.50000 0.94064 0.83215 1.00000
  Y7 Y 0.50000 0.05936 0.16785 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.10952 0.34237 1.00000
  Er3 Er 0.00000 0.89048 0.65763 1.00000
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