Navigation

HEAS Data Platform · Materials Science Database

NdPu4Te5

Alexandria ALEX

Alex-ID: agm058503860 · Space group: C2/m (#12)

Basic Information

Formula
NdPu4Te5
Alex-ID
agm058503860
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.54
ų
Cell a
7.7151
Å
Cell b
7.7151
Å
Cell c
10.8992
Å
α angle
61.84
°
β angle
61.84
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu4Te5
Nd
1.00 · 10.0%
Pu
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.1621
eV/atom
Corrected total energy
-89.4295
eV
Raw total energy
-89.4295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
45.3746
Total magnetisation
23.6102
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

NdPu4Te5

Computed at

2024-10-02 10:10:01.023194

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: agm058503860).

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 agm058503860
data_agm058503860
_cell_length_a     7.71514
_cell_length_b     7.71514
_cell_length_c     10.89922
_cell_angle_alpha  61.84057
_cell_angle_beta   61.84057
_cell_angle_gamma  33.49687
_cell_volume       311.54307
_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
  Pu1 Pu 0.59837 0.59837 0.60211 1.00000
  Pu2 Pu 0.20120 0.20120 0.20083 1.00000
  Pu3 Pu 0.79880 0.79880 0.79917 1.00000
  Pu4 Pu 0.40163 0.40163 0.39789 1.00000
  Te1 Te 0.20155 0.20155 0.69625 1.00000
  Te2 Te 0.79845 0.79845 0.30375 1.00000
  Te3 Te 0.39713 0.39713 0.89858 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Te5 Te 0.60287 0.60287 0.10142 1.00000
Get direct link