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BaPu(CuI4)2

Alexandria ALEX

Alex-ID: agm004882775 · Space group: P-3 (#147)

Basic Information

Formula
BaPu(CuI4)2
Alex-ID
agm004882775
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
474.83
ų
Cell a
7.2732
Å
Cell b
7.2732
Å
Cell c
10.3646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu(CuI4)2
Ba
1.00 · 8.3%
Pu
1.00 · 8.3%
Cu
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.7740
eV/atom
Corrected total energy
-46.2634
eV
Raw total energy
-46.2634
eV

Electronic Structure

Indirect band gap
0.0441
eV
Direct band gap
0.0789
eV
DOS at Fermi level
14.0508
Total magnetisation
3.8837
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

PuI3 BaI2 I Cu3I4

Computed at

2022-12-21 04:29:42.895868

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: agm004882775).

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 agm004882775
data_agm004882775
_cell_length_a     7.27322
_cell_length_b     7.27322
_cell_length_c     10.36462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       474.82875
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.24429 1.00000
  Cu2 Cu 0.33333 0.66667 0.75571 1.00000
  I1 I 0.33333 0.66667 0.00238 1.00000
  I2 I 0.31920 0.32767 0.31422 1.00000
  I3 I 0.67233 0.99153 0.31422 1.00000
  I4 I 0.66667 0.33333 0.99762 1.00000
  I5 I 0.32767 0.00847 0.68578 1.00000
  I6 I 0.68080 0.67233 0.68578 1.00000
  I7 I 0.99153 0.31920 0.68578 1.00000
  I8 I 0.00847 0.68080 0.31422 1.00000
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