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Nd3(Dy4Er)2

Alexandria ALEX

Alex-ID: agm005609888 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(Dy4Er)2
Alex-ID
agm005609888
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.50
ų
Cell a
5.0417
Å
Cell b
7.9903
Å
Cell c
12.8717
Å
α angle
55.95
°
β angle
101.27
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Dy4Er)2
Nd
3.00 · 23.1%
Dy
8.00 · 61.5%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-59.9698
eV
Raw total energy
-59.9698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_330_spg12

Decomposition

Nd2Dy5Er2 Dy7Er2 Nd3Dy5

Computed at

2023-06-18 17:39:20.203610

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: agm005609888).

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 agm005609888
data_agm005609888
_cell_length_a     5.04170
_cell_length_b     7.99029
_cell_length_c     12.87170
_cell_angle_alpha  55.94808
_cell_angle_beta   101.27412
_cell_angle_gamma  90.01230
_cell_volume       417.50261
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.53890 0.22895 0.07794 1.00000
  Nd3 Nd 0.46110 0.77105 0.92206 1.00000
  Dy1 Dy 0.07878 0.45691 0.15755 1.00000
  Dy2 Dy 0.92122 0.54309 0.84245 1.00000
  Dy3 Dy 0.15606 0.91809 0.31193 1.00000
  Dy4 Dy 0.84394 0.08191 0.68807 1.00000
  Dy5 Dy 0.30664 0.84781 0.61350 1.00000
  Dy6 Dy 0.38215 0.31429 0.76455 1.00000
  Dy7 Dy 0.61785 0.68571 0.23545 1.00000
  Dy8 Dy 0.69336 0.15219 0.38650 1.00000
  Er1 Er 0.76874 0.61617 0.53760 1.00000
  Er2 Er 0.23126 0.38383 0.46240 1.00000
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