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PuGeBr

Alexandria ALEX

Alex-ID: agm005677914 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PuGeBr
Alex-ID
agm005677914
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.06
ų
Cell a
4.2465
Å
Cell b
4.2465
Å
Cell c
11.4156
Å
α angle
90.08
°
β angle
100.62
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGeBr
Pu
2.00 · 33.3%
Ge
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.8890
eV/atom
Corrected total energy
-46.5786
eV
Raw total energy
-46.5786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.7473
Total magnetisation
11.3452
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

Pu2Br5 Pu3Ge5

Computed at

2023-06-17 11:37:28.381787

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: agm005677914).

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 agm005677914
data_agm005677914
_cell_length_a     4.24648
_cell_length_b     4.24648
_cell_length_c     11.41564
_cell_angle_alpha  90.07741
_cell_angle_beta   100.62222
_cell_angle_gamma  120.05525
_cell_volume       174.05743
_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 0.87707 0.43731 0.31438 1.00000
  Pu2 Pu 0.12293 0.56269 0.68562 1.00000
  Ge1 Ge 0.31215 0.15573 0.46789 1.00000
  Ge2 Ge 0.68785 0.84427 0.53211 1.00000
  Br1 Br 0.55848 0.28119 0.83966 1.00000
  Br2 Br 0.44152 0.71881 0.16034 1.00000
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