Pu3Br6Cl2F
Alexandria ALEXAlex-ID: agm071500928 · Space group: P4_332 (#212)
Basic Information
Formula
Pu3Br6Cl2F
Alex-ID
agm071500928
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,285.37
ų
Cell a
13.1720
Å
Cell b
13.1720
Å
Cell c
13.1720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pu3Br6Cl2F
Pu
12.00 · 25.0%
Br
24.00 · 50.0%
Cl
8.00 · 16.7%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.1532
eV/atom
Formation energy
-1.8417
eV/atom
Corrected total energy
-316.2483
eV
Raw total energy
-316.2483
eV
Electronic Structure
Indirect band gap
0.0585
eV
Direct band gap
0.0585
eV
DOS at Fermi level
135.3627
Total magnetisation
60.0000
μB
Additional Information
Prototype ID
AB2C3D6_640_spg212
Decomposition
PuBr3 PuCl3 PuF3
Computed at
2024-09-12 09:23:29.116386
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: agm071500928).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071500928
data_agm071500928
_cell_length_a 13.17201
_cell_length_b 13.17201
_cell_length_c 13.17201
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2285.36769
_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
Pu1 Pu 0.62500 0.50402 0.74598 1.00000
Pu2 Pu 0.87500 0.49598 0.24598 1.00000
Pu3 Pu 0.37500 0.00402 0.75402 1.00000
Pu4 Pu 0.12500 0.99598 0.25402 1.00000
Pu5 Pu 0.74598 0.62500 0.50402 1.00000
Pu6 Pu 0.24598 0.87500 0.49598 1.00000
Pu7 Pu 0.75402 0.37500 0.00402 1.00000
Pu8 Pu 0.25402 0.12500 0.99598 1.00000
Pu9 Pu 0.50402 0.74598 0.62500 1.00000
Pu10 Pu 0.49598 0.24598 0.87500 1.00000
Pu11 Pu 0.00402 0.75402 0.37500 1.00000
Pu12 Pu 0.99598 0.25402 0.12500 1.00000
Br1 Br 0.33092 0.92890 0.28733 1.00000
Br2 Br 0.16908 0.07110 0.78733 1.00000
Br3 Br 0.66908 0.42890 0.21267 1.00000
Br4 Br 0.83092 0.57110 0.71267 1.00000
Br5 Br 0.28733 0.33092 0.92890 1.00000
Br6 Br 0.78733 0.16908 0.07110 1.00000
Br7 Br 0.21267 0.66908 0.42890 1.00000
Br8 Br 0.71267 0.83092 0.57110 1.00000
Br9 Br 0.92890 0.28733 0.33092 1.00000
Br10 Br 0.07110 0.78733 0.16908 1.00000
Br11 Br 0.42890 0.21267 0.66908 1.00000
Br12 Br 0.57110 0.71267 0.83092 1.00000
Br13 Br 0.17890 0.08092 0.46267 1.00000
Br14 Br 0.32110 0.91908 0.96267 1.00000
Br15 Br 0.67890 0.41908 0.53733 1.00000
Br16 Br 0.82110 0.58092 0.03733 1.00000
Br17 Br 0.58092 0.03733 0.82110 1.00000
Br18 Br 0.41908 0.53733 0.67890 1.00000
Br19 Br 0.91908 0.96267 0.32110 1.00000
Br20 Br 0.08092 0.46267 0.17890 1.00000
Br21 Br 0.53733 0.67890 0.41908 1.00000
Br22 Br 0.03733 0.82110 0.58092 1.00000
Br23 Br 0.46267 0.17890 0.08092 1.00000
Br24 Br 0.96267 0.32110 0.91908 1.00000
Cl1 Cl 0.05477 0.05477 0.05477 1.00000
Cl2 Cl 0.44523 0.94523 0.55477 1.00000
Cl3 Cl 0.94523 0.55477 0.44523 1.00000
Cl4 Cl 0.55477 0.44523 0.94523 1.00000
Cl5 Cl 0.30477 0.80477 0.69523 1.00000
Cl6 Cl 0.19523 0.19523 0.19523 1.00000
Cl7 Cl 0.80477 0.69523 0.30477 1.00000
Cl8 Cl 0.69523 0.30477 0.80477 1.00000
F1 F 0.62500 0.62500 0.62500 1.00000
F2 F 0.87500 0.37500 0.12500 1.00000
F3 F 0.37500 0.12500 0.87500 1.00000
F4 F 0.12500 0.87500 0.37500 1.00000
