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Nd5Dy5Tm

Alexandria ALEX

Alex-ID: agm003674518 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd5Dy5Tm
Alex-ID
agm003674518
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.52
ų
Cell a
6.0103
Å
Cell b
9.9460
Å
Cell c
7.0341
Å
α angle
110.61
°
β angle
90.00
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy5Tm
Nd
5.00 · 45.5%
Dy
5.00 · 45.5%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2665
eV/atom
Formation energy
0.2631
eV/atom
Corrected total energy
-48.4585
eV
Raw total energy
-48.4585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
18.8975
Total magnetisation
0.3550
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2022-04-09 15:12:38.212420

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: agm003674518).

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 agm003674518
data_agm003674518
_cell_length_a     6.01035
_cell_length_b     9.94597
_cell_length_c     7.03413
_cell_angle_alpha  110.60602
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58677
_cell_volume       372.51960
_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 0.82460 0.64919 0.06871 1.00000
  Nd2 Nd 0.82470 0.64941 0.57978 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.17530 0.35059 0.42022 1.00000
  Nd5 Nd 0.17540 0.35081 0.93129 1.00000
  Dy1 Dy 0.66877 0.33753 0.16965 1.00000
  Dy2 Dy 0.62220 0.24440 0.62337 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.37780 0.75560 0.37663 1.00000
  Dy5 Dy 0.33123 0.66247 0.83035 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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