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Nd2Pu(ThAs2)3

Alexandria ALEX

Alex-ID: agm042007276 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Pu(ThAs2)3
Alex-ID
agm042007276
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.78
ų
Cell a
9.4975
Å
Cell b
9.4975
Å
Cell c
8.4795
Å
α angle
76.88
°
β angle
103.12
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Pu(ThAs2)3
Nd
2.00 · 16.7%
Pu
1.00 · 8.3%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.3950
eV/atom
Corrected total energy
-90.7813
eV
Raw total energy
-90.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
15.6948
Total magnetisation
5.5927
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

Nd2ThAs3 PuTh2As3

Computed at

2025-01-22 06:27:34

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: agm042007276).

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 agm042007276
data_agm042007276
_cell_length_a     9.49755
_cell_length_b     9.49755
_cell_length_c     8.47947
_cell_angle_alpha  76.88386
_cell_angle_beta   103.11614
_cell_angle_gamma  154.11201
_cell_volume       324.77655
_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 0.16750 0.83250 0.33554 1.00000
  Nd2 Nd 0.83250 0.16750 0.66446 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83403 0.16597 0.17047 1.00000
  Th3 Th 0.16597 0.83403 0.82953 1.00000
  As1 As 0.33527 0.66473 0.41595 1.00000
  As2 As 0.33312 0.66688 0.91905 1.00000
  As3 As 0.66473 0.33527 0.58405 1.00000
  As4 As 0.00011 0.99989 0.74727 1.00000
  As5 As 0.99989 0.00011 0.25273 1.00000
  As6 As 0.66688 0.33312 0.08095 1.00000
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