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Ba4PuF10

Alexandria ALEX

Alex-ID: agm005996264 · Space group: I4/m (#87)

Basic Information

Formula
Ba4PuF10
Alex-ID
agm005996264
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
297.61
ų
Cell a
6.2041
Å
Cell b
7.5890
Å
Cell c
7.5890
Å
α angle
80.38
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PuF10
Ba
4.00 · 26.7%
Pu
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-4.0135
eV/atom
Corrected total energy
-96.4306
eV
Raw total energy
-96.4306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4244
Total magnetisation
5.9613
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ba4Pu3F17 Pu BaF2

Computed at

2023-08-08 03:50:41.632216

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: agm005996264).

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 agm005996264
data_agm005996264
_cell_length_a     6.20414
_cell_length_b     7.58900
_cell_length_c     7.58900
_cell_angle_alpha  80.38167
_cell_angle_beta   65.87308
_cell_angle_gamma  65.87308
_cell_volume       297.61287
_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 0.39937 0.80263 0.39863 1.00000
  Ba2 Ba 0.79800 0.60137 0.80263 1.00000
  Ba3 Ba 0.20200 0.39863 0.19737 1.00000
  Ba4 Ba 0.60063 0.19737 0.60137 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.66440 0.28828 0.90438 1.00000
  F3 F 0.04731 0.09562 0.28828 1.00000
  F4 F 0.43122 0.90438 0.71172 1.00000
  F5 F 0.85706 0.71172 0.09562 1.00000
  F6 F 0.33560 0.71172 0.09562 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.14294 0.28828 0.90438 1.00000
  F9 F 0.56878 0.09562 0.28828 1.00000
  F10 F 0.95269 0.90438 0.71172 1.00000
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