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BaPuAgTe3

Alexandria ALEX

Alex-ID: agm002133232 · Space group: Cmcm (#63)

Basic Information

Formula
BaPuAgTe3
Alex-ID
agm002133232
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
401.87
ų
Cell a
4.5872
Å
Cell b
7.9188
Å
Cell c
11.5585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPuAgTe3
Te
6.00 · 50.0%
Ba
2.00 · 16.7%
Ag
2.00 · 16.7%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0761
eV/atom
Corrected total energy
-69.9747
eV
Raw total energy
-69.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
27.6958
Total magnetisation
9.9999
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

BaPuAgTe3

Computed at

2018-12-28 12:22:14

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: agm002133232).

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 agm002133232
data_agm002133232
_cell_length_a     4.58724
_cell_length_b     7.91881
_cell_length_c     11.55850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.83652
_cell_volume       401.87055
_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
  Te1 Te 0.36146 0.72288 0.94683 1.00000
  Te2 Te 0.91987 0.83961 0.25000 1.00000
  Te3 Te 0.63854 0.27712 0.44683 1.00000
  Te4 Te 0.63854 0.27712 0.05317 1.00000
  Te5 Te 0.36146 0.72288 0.55317 1.00000
  Te6 Te 0.08013 0.16039 0.75000 1.00000
  Ba1 Ba 0.24511 0.49034 0.25000 1.00000
  Ba2 Ba 0.75489 0.50966 0.75000 1.00000
  Ag1 Ag 0.52988 0.05939 0.25000 1.00000
  Ag2 Ag 0.47012 0.94061 0.75000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
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