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Nd6Tm5Pu

Alexandria ALEX

Alex-ID: agm006118723 · Space group: Immm (#71)

Basic Information

Formula
Nd6Tm5Pu
Alex-ID
agm006118723
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
388.16
ų
Cell a
5.0902
Å
Cell b
9.4674
Å
Cell c
9.4674
Å
α angle
107.28
°
β angle
105.61
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tm5Pu
Tm
5.00 · 41.7%
Nd
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0543
eV/atom
Corrected total energy
-64.6722
eV
Raw total energy
-64.6722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.1605
Total magnetisation
6.3629
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd NdTm2 Pu

Computed at

2023-09-02 09:46:32.204060

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: agm006118723).

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 agm006118723
data_agm006118723
_cell_length_a     5.09019
_cell_length_b     9.46736
_cell_length_c     9.46736
_cell_angle_alpha  107.28196
_cell_angle_beta   105.61254
_cell_angle_gamma  105.61253
_cell_volume       388.16424
_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 0.50000 0.16564 0.83436 1.00000
  Tm2 Tm 0.00000 0.33334 0.66666 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 1.00000 0.66666 0.33334 1.00000
  Tm5 Tm 0.50000 0.83436 0.16564 1.00000
  Nd1 Nd 0.24849 0.08353 0.41376 1.00000
  Nd2 Nd 0.75151 0.58624 0.91647 1.00000
  Nd3 Nd 0.74800 0.24821 0.24821 1.00000
  Nd4 Nd 0.25200 0.75179 0.75179 1.00000
  Nd5 Nd 0.24849 0.41376 0.08353 1.00000
  Nd6 Nd 0.75151 0.91647 0.58624 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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