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NdDy5Tm6

Alexandria ALEX

Alex-ID: agm006118732 · Space group: Immm (#71)

Basic Information

Formula
NdDy5Tm6
Alex-ID
agm006118732
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.36
ų
Cell a
9.3308
Å
Cell b
9.3309
Å
Cell c
4.9843
Å
α angle
105.48
°
β angle
105.48
°
γ angle
106.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy5Tm6
Tm
6.00 · 50.0%
Nd
1.00 · 8.3%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-54.3264
eV
Raw total energy
-54.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.3072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2023-09-17 22:37:33.355782

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: agm006118732).

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 agm006118732
data_agm006118732
_cell_length_a     9.33085
_cell_length_b     9.33085
_cell_length_c     4.98428
_cell_angle_alpha  105.48359
_cell_angle_beta   105.48356
_cell_angle_gamma  106.83484
_cell_volume       371.35676
_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
  Tm1 Tm 0.41787 0.08393 0.25091 1.00000
  Tm2 Tm 0.91607 0.58213 0.74909 1.00000
  Tm3 Tm 0.25189 0.25189 0.75191 1.00000
  Tm4 Tm 0.74811 0.74811 0.24809 1.00000
  Tm5 Tm 0.08393 0.41787 0.25091 1.00000
  Tm6 Tm 0.58213 0.91607 0.74909 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83213 0.16787 0.50000 1.00000
  Dy2 Dy 0.66681 0.33319 1.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.33319 0.66681 0.00000 1.00000
  Dy5 Dy 0.16787 0.83213 0.50000 1.00000
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