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Nd3Y8Er3

Alexandria ALEX

Alex-ID: agm005690106 · Space group: Immm (#71)

Basic Information

Formula
Nd3Y8Er3
Alex-ID
agm005690106
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
464.12
ų
Cell a
5.6835
Å
Cell b
9.7079
Å
Cell c
9.7081
Å
α angle
101.91
°
β angle
72.99
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y8Er3
Nd
3.00 · 21.4%
Y
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
0.1138
eV/atom
Corrected total energy
-78.1164
eV
Raw total energy
-78.1164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
24.2657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

NdY2 YEr5 Y5Er

Computed at

2023-07-01 00:53:09.708240

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: agm005690106).

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 agm005690106
data_agm005690106
_cell_length_a     5.68348
_cell_length_b     9.70786
_cell_length_c     9.70805
_cell_angle_alpha  101.91217
_cell_angle_beta   72.98522
_cell_angle_gamma  72.98472
_cell_volume       464.11845
_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 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.81854 0.18147 1.00000
  Nd3 Nd 0.00000 0.18146 0.81853 1.00000
  Y1 Y 0.65957 0.11986 0.56084 1.00000
  Y2 Y 0.34043 0.88014 0.43916 1.00000
  Y3 Y 0.65957 0.56086 0.11986 1.00000
  Y4 Y 0.34043 0.43914 0.88014 1.00000
  Y5 Y 0.84191 0.76050 0.55584 1.00000
  Y6 Y 0.15809 0.23950 0.44416 1.00000
  Y7 Y 0.84191 0.55582 0.76050 1.00000
  Y8 Y 0.15809 0.44418 0.23950 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79646 0.20370 0.20370 1.00000
  Er3 Er 0.20354 0.79630 0.79630 1.00000
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