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Nd3Dy3Er8

Alexandria ALEX

Alex-ID: agm005692587 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd3Dy3Er8
Alex-ID
agm005692587
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
453.06
ų
Cell a
5.6239
Å
Cell b
9.6421
Å
Cell c
9.6418
Å
α angle
102.01
°
β angle
73.03
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy3Er8
Nd
3.00 · 21.4%
Dy
3.00 · 21.4%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-63.0800
eV
Raw total energy
-63.0800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
22.6257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Nd(DyEr3)2 Nd3(DyEr2)2 Nd2DyEr6

Computed at

2023-06-29 10:41:16.066144

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: agm005692587).

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 agm005692587
data_agm005692587
_cell_length_a     5.62388
_cell_length_b     9.64206
_cell_length_c     9.64179
_cell_angle_alpha  102.00710
_cell_angle_beta   73.02978
_cell_angle_gamma  73.03045
_cell_volume       453.05988
_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 0.00000 0.81582 0.18418 1.00000
  Nd3 Nd 1.00000 0.18418 0.81582 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.79664 0.20362 0.20362 1.00000
  Dy3 Dy 0.20336 0.79638 0.79638 1.00000
  Er1 Er 0.66067 0.11885 0.55938 1.00000
  Er2 Er 0.33933 0.88115 0.44062 1.00000
  Er3 Er 0.66067 0.55938 0.11886 1.00000
  Er4 Er 0.33933 0.44062 0.88114 1.00000
  Er5 Er 0.84228 0.76054 0.55538 1.00000
  Er6 Er 0.15772 0.23946 0.44462 1.00000
  Er7 Er 0.84228 0.55539 0.76053 1.00000
  Er8 Er 0.15772 0.44461 0.23947 1.00000
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