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Nd3Y4Er

Alexandria ALEX

Alex-ID: agm046907960 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Nd3Y4Er
Alex-ID
agm046907960
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
529.11
ų
Cell a
6.2635
Å
Cell b
7.2446
Å
Cell c
11.6604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y4Er
Nd
6.00 · 37.5%
Y
8.00 · 50.0%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
0.0027
eV/atom
Corrected total energy
-89.4211
eV
Raw total energy
-89.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
21.6805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_476_spg59

Decomposition

NdY2 NdYEr Nd

Computed at

2025-03-13 03:07:56

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: agm046907960).

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 agm046907960
data_agm046907960
_cell_length_a     6.26353
_cell_length_b     7.24456
_cell_length_c     11.66035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.10633
_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 0.66737 0.30984 0.50000 1.00000
  Nd2 Nd 0.99945 0.81076 0.25077 1.00000
  Nd3 Nd 0.00055 0.31076 0.24923 1.00000
  Nd4 Nd 0.33263 0.80984 0.00000 1.00000
  Nd5 Nd 0.00055 0.31076 0.75077 1.00000
  Nd6 Nd 0.99945 0.81076 0.74923 1.00000
  Y1 Y 0.66871 0.81099 0.50000 1.00000
  Y2 Y 0.16742 0.56170 0.50000 1.00000
  Y3 Y 0.49883 0.06052 0.25058 1.00000
  Y4 Y 0.50117 0.56052 0.24942 1.00000
  Y5 Y 0.83258 0.06170 0.00000 1.00000
  Y6 Y 0.33129 0.31099 0.00000 1.00000
  Y7 Y 0.50117 0.56052 0.75058 1.00000
  Y8 Y 0.49883 0.06052 0.74942 1.00000
  Er1 Er 0.16657 0.05944 0.50000 1.00000
  Er2 Er 0.83343 0.55944 0.00000 1.00000
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