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Ac2Pr3PuTe6

Alexandria ALEX

Alex-ID: agm045824367 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr3PuTe6
Alex-ID
agm045824367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.58
ų
Cell a
7.9345
Å
Cell b
7.9345
Å
Cell c
7.9683
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3PuTe6
Ac
2.00 · 16.7%
Pr
3.00 · 25.0%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.4001
eV/atom
Corrected total energy
-72.5513
eV
Raw total energy
-72.5513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.1715
Total magnetisation
-5.8684
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Ac3PrTe4 PrTe Pr2PuTe3

Computed at

2025-04-01 22:32:40

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: agm045824367).

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 agm045824367
data_agm045824367
_cell_length_a     7.93449
_cell_length_b     7.93449
_cell_length_c     7.96827
_cell_angle_alpha  80.43619
_cell_angle_beta   99.56381
_cell_angle_gamma  59.96347
_cell_volume       409.57791
_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 0.33458 0.33458 0.50000 1.00000
  Ac2 Ac 0.66542 0.66542 0.50000 1.00000
  Pr1 Pr 0.17557 0.17557 0.00000 1.00000
  Pr2 Pr 0.82443 0.82443 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.40456 0.91668 0.75237 1.00000
  Te2 Te 0.23355 0.76645 0.23900 1.00000
  Te3 Te 0.59544 0.08332 0.24763 1.00000
  Te4 Te 0.08332 0.59544 0.75237 1.00000
  Te5 Te 0.76645 0.23355 0.76100 1.00000
  Te6 Te 0.91668 0.40456 0.24763 1.00000
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