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Nd3Ho12Pu

Alexandria ALEX

Alex-ID: agm005933503 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd3Ho12Pu
Alex-ID
agm005933503
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
504.20
ų
Cell a
5.0185
Å
Cell b
5.0185
Å
Cell c
20.0195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho12Pu
Nd
3.00 · 18.8%
Ho
12.00 · 75.0%
Pu
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-82.8648
eV
Raw total energy
-82.8648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3001
Total magnetisation
6.3738
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Nd2Ho7 Ho Pu

Computed at

2023-07-23 15:02:54.376017

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: agm005933503).

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 agm005933503
data_agm005933503
_cell_length_a     5.01849
_cell_length_b     5.01849
_cell_length_c     20.01948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.19583
_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 0.00000 0.00000 0.24720 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.75280 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.24745 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.75255 1.00000
  Ho5 Ho 0.50000 0.00000 0.11997 1.00000
  Ho6 Ho 0.50000 0.00000 0.37332 1.00000
  Ho7 Ho 0.50000 0.00000 0.62668 1.00000
  Ho8 Ho 0.50000 0.00000 0.88003 1.00000
  Ho9 Ho 0.00000 0.50000 0.11997 1.00000
  Ho10 Ho 0.00000 0.50000 0.37332 1.00000
  Ho11 Ho 0.00000 0.50000 0.62668 1.00000
  Ho12 Ho 0.00000 0.50000 0.88003 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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