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Nd2PuThAs4

Alexandria ALEX

Alex-ID: agm030705148 · Space group: Imma (#74)

Basic Information

Formula
Nd2PuThAs4
Alex-ID
agm030705148
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
431.18
ų
Cell a
8.4797
Å
Cell b
8.4797
Å
Cell c
8.4797
Å
α angle
120.00
°
β angle
119.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuThAs4
Nd
4.00 · 25.0%
Pu
2.00 · 12.5%
Th
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.3808
eV/atom
Corrected total energy
-121.8871
eV
Raw total energy
-121.8871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
29.3035
Total magnetisation
10.5932
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pu2ThAs3 Nd3ThAs4 Nd5ThAs6

Computed at

2025-03-24 14:28:05

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: agm030705148).

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 agm030705148
data_agm030705148
_cell_length_a     8.47969
_cell_length_b     8.47969
_cell_length_c     8.47969
_cell_angle_alpha  119.99965
_cell_angle_beta   119.99154
_cell_angle_gamma  90.00762
_cell_volume       431.17558
_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 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  As1 As 0.75127 0.74453 0.49327 1.00000
  As2 As 0.75127 0.25800 0.00673 1.00000
  As3 As 0.24873 0.74200 0.99327 1.00000
  As4 As 0.24873 0.25547 0.50673 1.00000
  As5 As 0.74960 0.74747 0.00213 1.00000
  As6 As 0.24533 0.74747 0.49787 1.00000
  As7 As 0.75467 0.25253 0.50213 1.00000
  As8 As 0.25040 0.25253 0.99787 1.00000
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