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BaPu2Te3

Alexandria ALEX

Alex-ID: agm017708148 · Space group: C2/m (#12)

Basic Information

Formula
BaPu2Te3
Alex-ID
agm017708148
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.30
ų
Cell a
7.9765
Å
Cell b
7.9765
Å
Cell c
8.0909
Å
α angle
80.51
°
β angle
99.49
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu2Te3
Ba
2.00 · 16.7%
Pu
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-1.2270
eV/atom
Corrected total energy
-94.7470
eV
Raw total energy
-94.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
58.2760
Total magnetisation
-11.7156
μB

Additional Information

Prototype ID

AB2C3_6533_spg1

Decomposition

PuTe BaTe

Computed at

2025-04-14 14:25:31

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: agm017708148).

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 agm017708148
data_agm017708148
_cell_length_a     7.97648
_cell_length_b     7.97648
_cell_length_c     8.09094
_cell_angle_alpha  80.51167
_cell_angle_beta   99.48833
_cell_angle_gamma  60.08272
_cell_volume       421.30043
_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 0.66523 0.66523 0.50000 1.00000
  Ba2 Ba 0.33477 0.33477 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.82808 0.82808 0.00000 1.00000
  Pu4 Pu 0.17192 0.17192 0.00000 1.00000
  Te1 Te 0.77323 0.22677 0.77247 1.00000
  Te2 Te 0.22677 0.77323 0.22753 1.00000
  Te3 Te 0.08901 0.59207 0.76869 1.00000
  Te4 Te 0.40793 0.91099 0.76869 1.00000
  Te5 Te 0.59207 0.08901 0.23131 1.00000
  Te6 Te 0.91099 0.40793 0.23131 1.00000
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