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Ac2NdPuTe4

Alexandria ALEX

Alex-ID: agm030438105 · Space group: Imma (#74)

Basic Information

Formula
Ac2NdPuTe4
Alex-ID
agm030438105
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
551.73
ų
Cell a
9.2062
Å
Cell b
9.2062
Å
Cell c
9.2062
Å
α angle
120.20
°
β angle
119.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NdPuTe4
Ac
4.00 · 25.0%
Nd
2.00 · 12.5%
Pu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.3768
eV/atom
Corrected total energy
-101.8050
eV
Raw total energy
-101.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
27.3520
Total magnetisation
12.1499
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NdPuTe2 AcTe

Computed at

2024-11-13 21:08:45.895727

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: agm030438105).

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 agm030438105
data_agm030438105
_cell_length_a     9.20621
_cell_length_b     9.20621
_cell_length_c     9.20621
_cell_angle_alpha  120.19644
_cell_angle_beta   119.80194
_cell_angle_gamma  90.00175
_cell_volume       551.73042
_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 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.50000 0.00000 0.50000 1.00000
  Ac4 Ac 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.73175 0.74514 0.98660 1.00000
  Te2 Te 0.25854 0.74514 0.51340 1.00000
  Te3 Te 0.74146 0.25486 0.48660 1.00000
  Te4 Te 0.26825 0.25486 0.01340 1.00000
  Te5 Te 0.25666 0.26630 0.50964 1.00000
  Te6 Te 0.25666 0.74702 0.99036 1.00000
  Te7 Te 0.74334 0.25298 0.00964 1.00000
  Te8 Te 0.74334 0.73370 0.49036 1.00000
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