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Nd5Dy3Tm4

Alexandria ALEX

Alex-ID: agm003383333 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Dy3Tm4
Alex-ID
agm003383333
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.47
ų
Cell a
5.8100
Å
Cell b
5.6683
Å
Cell c
14.4565
Å
α angle
84.24
°
β angle
78.41
°
γ angle
59.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy3Tm4
Nd
5.00 · 41.7%
Dy
3.00 · 25.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
0.2348
eV/atom
Corrected total energy
-52.7419
eV
Raw total energy
-52.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
19.4828
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4C5_98_spg12

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2022-02-12 05:55:46.994555

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: agm003383333).

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 agm003383333
data_agm003383333
_cell_length_a     5.80997
_cell_length_b     5.66829
_cell_length_c     14.45649
_cell_angle_alpha  84.24287
_cell_angle_beta   78.40767
_cell_angle_gamma  59.16965
_cell_volume       400.47157
_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 0.66894 0.66288 0.99924 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.20051 0.34582 0.25316 1.00000
  Nd4 Nd 0.79949 0.65418 0.74684 1.00000
  Nd5 Nd 0.33106 0.33712 0.00076 1.00000
  Dy1 Dy 0.45659 0.33751 0.74931 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.54341 0.66249 0.25069 1.00000
  Tm1 Tm 0.06278 0.99813 0.87632 1.00000
  Tm2 Tm 0.17867 0.99702 0.64565 1.00000
  Tm3 Tm 0.82133 0.00298 0.35435 1.00000
  Tm4 Tm 0.93722 0.00187 0.12368 1.00000
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