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Nd6Er3Pu

Alexandria ALEX

Alex-ID: agm006012722 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Nd6Er3Pu
Alex-ID
agm006012722
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
681.27
ų
Cell a
5.6539
Å
Cell b
10.0846
Å
Cell c
12.3306
Å
α angle
90.00
°
β angle
104.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Er3Pu
Nd
12.00 · 60.0%
Er
6.00 · 30.0%
Pu
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
0.2331
eV/atom
Corrected total energy
-108.6472
eV
Raw total energy
-108.6472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
34.0539
Total magnetisation
-11.1727
μB

Additional Information

Prototype ID

AB3C6_650_spg14

Decomposition

Nd NdEr2 Pu

Computed at

2023-09-18 20:44:17

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: agm006012722).

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 agm006012722
data_agm006012722
_cell_length_a     5.65394
_cell_length_b     10.08464
_cell_length_c     12.33058
_cell_angle_alpha  90.00000
_cell_angle_beta   104.30291
_cell_angle_gamma  90.00000
_cell_volume       681.27145
_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 0.43293 0.82912 0.84981 1.00000
  Nd2 Nd 0.49737 0.81248 0.50014 1.00000
  Nd3 Nd 0.35723 0.49766 0.23992 1.00000
  Nd4 Nd 0.64277 0.50234 0.76008 1.00000
  Nd5 Nd 0.50263 0.18752 0.49986 1.00000
  Nd6 Nd 0.56707 0.17088 0.15019 1.00000
  Nd7 Nd 0.93293 0.67088 0.34981 1.00000
  Nd8 Nd 0.99737 0.68752 0.00014 1.00000
  Nd9 Nd 0.85723 0.00234 0.73992 1.00000
  Nd10 Nd 0.14277 0.99766 0.26008 1.00000
  Nd11 Nd 0.00263 0.31248 0.99986 1.00000
  Nd12 Nd 0.06707 0.32912 0.65019 1.00000
  Er1 Er 0.45041 0.16596 0.86757 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.54959 0.83404 0.13243 1.00000
  Er4 Er 0.95041 0.33404 0.36757 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
  Er6 Er 0.04959 0.66596 0.63243 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
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