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Nd2Dy(Y2Tm)2

Alexandria ALEX

Alex-ID: agm030893240 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy(Y2Tm)2
Alex-ID
agm030893240
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.64
ų
Cell a
9.5263
Å
Cell b
9.5263
Å
Cell c
9.5694
Å
α angle
64.78
°
β angle
115.22
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy(Y2Tm)2
Nd
2.00 · 22.2%
Dy
1.00 · 11.1%
Y
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.0060
eV/atom
Corrected total energy
-48.9973
eV
Raw total energy
-48.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_583_spg12

Decomposition

Dy5Tm DyTm5 NdY2

Computed at

2024-12-24 01:25:46

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: agm030893240).

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 agm030893240
data_agm030893240
_cell_length_a     9.52626
_cell_length_b     9.52626
_cell_length_c     9.56943
_cell_angle_alpha  64.78009
_cell_angle_beta   115.21991
_cell_angle_gamma  158.19373
_cell_volume       290.63886
_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 0.33418 0.66582 0.00388 1.00000
  Nd2 Nd 0.66582 0.33418 0.99612 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.81403 0.18597 0.66538 1.00000
  Y2 Y 0.18597 0.81403 0.33462 1.00000
  Y3 Y 0.51928 0.48072 0.33633 1.00000
  Y4 Y 0.48072 0.51928 0.66367 1.00000
  Tm1 Tm 0.85245 0.14755 0.33672 1.00000
  Tm2 Tm 0.14755 0.85245 0.66328 1.00000
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