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Nd3Pu(ThAs3)2

Alexandria ALEX

Alex-ID: agm044284810 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Pu(ThAs3)2
Alex-ID
agm044284810
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.74
ų
Cell a
7.3599
Å
Cell b
7.3599
Å
Cell c
7.3663
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Pu(ThAs3)2
Nd
3.00 · 25.0%
Pu
1.00 · 8.3%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.4160
eV/atom
Corrected total energy
-88.3835
eV
Raw total energy
-88.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.8795
Total magnetisation
-5.4556
μB

Additional Information

Prototype ID

AB2C3D6_570_spg8

Decomposition

Nd3ThAs4 PuThAs2

Computed at

2025-02-06 21:17:32

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: agm044284810).

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 agm044284810
data_agm044284810
_cell_length_a     7.35989
_cell_length_b     7.35989
_cell_length_c     7.36626
_cell_angle_alpha  80.40580
_cell_angle_beta   99.59420
_cell_angle_gamma  59.98580
_cell_volume       325.73907
_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 0.16720 0.16720 0.00000 1.00000
  Nd2 Nd 0.83280 0.83280 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.33336 0.33336 0.50000 1.00000
  Th2 Th 0.66664 0.66664 0.50000 1.00000
  As1 As 0.41267 0.91828 0.74500 1.00000
  As2 As 0.24952 0.75048 0.25475 1.00000
  As3 As 0.58733 0.08172 0.25500 1.00000
  As4 As 0.08172 0.58733 0.74500 1.00000
  As5 As 0.75048 0.24952 0.74525 1.00000
  As6 As 0.91828 0.41267 0.25500 1.00000
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