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Nd2SmDy5Tm

Alexandria ALEX

Alex-ID: agm005165504 · Space group: I4/mcm (#140)

Basic Information

Formula
Nd2SmDy5Tm
Alex-ID
agm005165504
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
588.77
ų
Cell a
8.6770
Å
Cell b
8.6770
Å
Cell c
9.9397
Å
α angle
115.88
°
β angle
115.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmDy5Tm
Nd
4.00 · 22.2%
Sm
2.00 · 11.1%
Dy
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
0.2755
eV/atom
Corrected total energy
-78.5578
eV
Raw total energy
-78.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8239
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd3Dy5 Nd6SmTm2 SmDy5 DyTm5

Computed at

2023-01-16 12:37:22.101734

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: agm005165504).

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 agm005165504
data_agm005165504
_cell_length_a     8.67696
_cell_length_b     8.67696
_cell_length_c     9.93973
_cell_angle_alpha  115.87942
_cell_angle_beta   115.87942
_cell_angle_gamma  90.00000
_cell_volume       588.76918
_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 0.11757 0.38243 0.00000 1.00000
  Nd2 Nd 0.61757 0.11757 1.00000 1.00000
  Nd3 Nd 0.38243 0.88243 0.00000 1.00000
  Nd4 Nd 0.88243 0.61757 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.92771 0.42771 0.27888 1.00000
  Dy2 Dy 0.64884 0.14884 0.72112 1.00000
  Dy3 Dy 0.07229 0.57229 0.72112 1.00000
  Dy4 Dy 0.14884 0.07229 0.72112 1.00000
  Dy5 Dy 0.57229 0.64884 0.72112 1.00000
  Dy6 Dy 0.85116 0.92771 0.27888 1.00000
  Dy7 Dy 0.42771 0.35116 0.27888 1.00000
  Dy8 Dy 0.35116 0.85116 0.27888 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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