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Nd4Dy(YTm)2

Alexandria ALEX

Alex-ID: agm004558239 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Dy(YTm)2
Alex-ID
agm004558239
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.73
ų
Cell a
5.0872
Å
Cell b
8.0557
Å
Cell c
8.0407
Å
α angle
107.40
°
β angle
90.00
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy(YTm)2
Nd
4.00 · 44.4%
Dy
1.00 · 11.1%
Y
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-45.3443
eV
Raw total energy
-45.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Nd3(DyY2)2 DyTm5 NdY2 Nd

Computed at

2022-06-19 22:10:32.271314

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: agm004558239).

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 agm004558239
data_agm004558239
_cell_length_a     5.08723
_cell_length_b     8.05571
_cell_length_c     8.04068
_cell_angle_alpha  107.39930
_cell_angle_beta   90.00000
_cell_angle_gamma  108.40629
_cell_volume       296.72674
_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 0.77775 0.55549 0.66951 1.00000
  Nd2 Nd 0.22225 0.44451 0.33049 1.00000
  Nd3 Nd 0.55436 0.10871 0.32903 1.00000
  Nd4 Nd 0.44564 0.89129 0.67097 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.88829 0.77658 0.32992 1.00000
  Y2 Y 0.11171 0.22342 0.67008 1.00000
  Tm1 Tm 0.33256 0.66512 0.99997 1.00000
  Tm2 Tm 0.66744 0.33488 0.00003 1.00000
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