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Nd2Dy5Tm2

Alexandria ALEX

Alex-ID: agm003315166 · Space group: Ima2 (#46)

Basic Information

Formula
Nd2Dy5Tm2
Alex-ID
agm003315166
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
588.18
ų
Cell a
11.7584
Å
Cell b
6.7197
Å
Cell c
10.0632
Å
α angle
109.50
°
β angle
125.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy5Tm2
Nd
4.00 · 22.2%
Dy
10.00 · 55.6%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
0.2206
eV/atom
Corrected total energy
-79.0417
eV
Raw total energy
-79.0417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
28.8619
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_261_spg46

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2022-01-20 08:04:02.526235

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: agm003315166).

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 agm003315166
data_agm003315166
_cell_length_a     11.75838
_cell_length_b     6.71966
_cell_length_c     10.06321
_cell_angle_alpha  109.50401
_cell_angle_beta   125.74836
_cell_angle_gamma  90.00000
_cell_volume       588.17658
_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 0.12519 0.68570 0.25354 1.00000
  Nd2 Nd 0.87480 0.43217 0.74646 1.00000
  Nd3 Nd 0.62834 0.18570 0.25354 1.00000
  Nd4 Nd 0.37166 0.93217 0.74646 1.00000
  Dy1 Dy 0.20177 0.65542 0.89510 1.00000
  Dy2 Dy 0.79823 0.76032 0.10490 1.00000
  Dy3 Dy 0.19333 0.15542 0.89510 1.00000
  Dy4 Dy 0.80667 0.26032 0.10490 1.00000
  Dy5 Dy 0.37839 0.02791 0.28653 1.00000
  Dy6 Dy 0.62161 0.74137 0.71347 1.00000
  Dy7 Dy 0.40814 0.52791 0.28653 1.00000
  Dy8 Dy 0.59186 0.24137 0.71347 1.00000
  Dy9 Dy 0.00318 0.66009 0.50000 1.00000
  Dy10 Dy 0.99682 0.16009 0.50000 1.00000
  Tm1 Tm 1.00000 0.01554 1.00000 1.00000
  Tm2 Tm 0.50000 0.51554 1.00000 1.00000
  Tm3 Tm 0.26175 0.35747 0.50000 1.00000
  Tm4 Tm 0.73825 0.85747 0.50000 1.00000
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