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NdPu2HfAs4

Alexandria ALEX

Alex-ID: agm095536770 · Space group: Cmmm (#65)

Basic Information

Formula
NdPu2HfAs4
Alex-ID
agm095536770
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
192.56
ų
Cell a
7.0709
Å
Cell b
4.0729
Å
Cell c
7.0736
Å
α angle
90.00
°
β angle
109.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu2HfAs4
Nd
1.00 · 12.5%
Pu
2.00 · 25.0%
Hf
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.1558
eV/atom
Corrected total energy
-71.2345
eV
Raw total energy
-71.2345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
20.0336
Total magnetisation
-10.3960
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

PuHfAs2 PuAs NdAs

Computed at

2025-06-30 18:45:02

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: agm095536770).

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 agm095536770
data_agm095536770
_cell_length_a     7.07094
_cell_length_b     4.07292
_cell_length_c     7.07355
_cell_angle_alpha  90.00000
_cell_angle_beta   109.04762
_cell_angle_gamma  90.00000
_cell_volume       192.55999
_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 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  As1 As 0.23893 0.50000 0.26111 1.00000
  As2 As 0.76107 0.50000 0.73889 1.00000
  As3 As 0.23037 0.00000 0.73031 1.00000
  As4 As 0.76963 0.00000 0.26969 1.00000
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