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Ac4PuTe5

Alexandria ALEX

Alex-ID: agm006101751 · Space group: I4/m (#87)

Basic Information

Formula
Ac4PuTe5
Alex-ID
agm006101751
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
362.97
ų
Cell a
6.6299
Å
Cell b
8.1078
Å
Cell c
8.1078
Å
α angle
80.38
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PuTe5
Ac
4.00 · 40.0%
Pu
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.4047
eV/atom
Corrected total energy
-60.5212
eV
Raw total energy
-60.5212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1738
Total magnetisation
6.0135
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

Ac4PuTe5

Computed at

2023-10-18 07:19:29

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: agm006101751).

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 agm006101751
data_agm006101751
_cell_length_a     6.62988
_cell_length_b     8.10778
_cell_length_c     8.10778
_cell_angle_alpha  80.37692
_cell_angle_beta   65.86681
_cell_angle_gamma  65.86681
_cell_volume       362.96813
_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 0.40659 0.39714 0.79139 1.00000
  Ac2 Ac 0.80373 0.79139 0.60286 1.00000
  Ac3 Ac 0.19798 0.20861 0.39714 1.00000
  Ac4 Ac 0.59512 0.60286 0.20861 1.00000
  Pu1 Pu 0.00162 0.00000 0.00000 1.00000
  Te1 Te 0.90159 0.38731 0.81132 1.00000
  Te2 Te 0.28891 0.81132 0.61269 1.00000
  Te3 Te 0.71292 0.18868 0.38731 1.00000
  Te4 Te 0.10023 0.61269 0.18868 1.00000
  Te5 Te 0.50161 1.00000 1.00000 1.00000
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