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Ac2NdPuTe5

Alexandria ALEX

Alex-ID: agm005174161 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac2NdPuTe5
Alex-ID
agm005174161
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
382.43
ų
Cell a
5.6602
Å
Cell b
5.6602
Å
Cell c
11.9366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NdPuTe5
Ac
2.00 · 22.2%
Nd
1.00 · 11.1%
Pu
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6016
eV/atom
Formation energy
-0.8630
eV/atom
Corrected total energy
-50.7963
eV
Raw total energy
-50.7963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5139
Total magnetisation
6.4361
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

NdPuTe2 Ac2Te3

Computed at

2023-01-19 13:51:12.237147

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: agm005174161).

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 agm005174161
data_agm005174161
_cell_length_a     5.66022
_cell_length_b     5.66022
_cell_length_c     11.93659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.42556
_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
  Ac1 Ac 0.50000 0.50000 0.29908 1.00000
  Ac2 Ac 0.50000 0.50000 0.70092 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.75366 1.00000
  Te4 Te 0.00000 0.00000 0.24634 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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