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Ba2(PuTe2)3

Alexandria ALEX

Alex-ID: agm005604569 · Space group: C2/m (#12)

Basic Information

Formula
Ba2(PuTe2)3
Alex-ID
agm005604569
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
436.23
ų
Cell a
7.9243
Å
Cell b
7.9215
Å
Cell c
8.4483
Å
α angle
81.01
°
β angle
71.79
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(PuTe2)3
Ba
2.00 · 18.2%
Pu
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-1.2901
eV/atom
Corrected total energy
-79.8820
eV
Raw total energy
-79.8820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
41.0227
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pu3Te4 BaTe

Computed at

2023-06-13 00:35:32.189572

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: agm005604569).

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 agm005604569
data_agm005604569
_cell_length_a     7.92432
_cell_length_b     7.92150
_cell_length_c     8.44827
_cell_angle_alpha  81.00973
_cell_angle_beta   71.79475
_cell_angle_gamma  59.98819
_cell_volume       436.22851
_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
  Ba1 Ba 0.16682 0.66636 0.50000 1.00000
  Ba2 Ba 0.83318 0.33364 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.33342 0.33317 0.00000 1.00000
  Pu3 Pu 0.66658 0.66683 0.00000 1.00000
  Te1 Te 0.40577 0.66690 0.78233 1.00000
  Te2 Te 0.73868 1.00000 0.78344 1.00000
  Te3 Te 0.07266 0.33310 0.78233 1.00000
  Te4 Te 0.26132 0.00000 0.21656 1.00000
  Te5 Te 0.59423 0.33310 0.21767 1.00000
  Te6 Te 0.92734 0.66690 0.21767 1.00000
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