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Pu3CBr3

Alexandria ALEX

Alex-ID: agm005958751 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu3CBr3
Alex-ID
agm005958751
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
359.14
ų
Cell a
3.7629
Å
Cell b
8.4683
Å
Cell c
11.2764
Å
α angle
91.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3CBr3
Pu
6.00 · 42.9%
C
2.00 · 14.3%
Br
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.9041
eV/atom
Corrected total energy
-127.1336
eV
Raw total energy
-127.1336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
47.7390
Total magnetisation
-11.6755
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Pu4C2Br5 Pu10C4Br15 Pu

Computed at

2023-08-04 23:53:47.005425

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: agm005958751).

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 agm005958751
data_agm005958751
_cell_length_a     3.76295
_cell_length_b     8.46832
_cell_length_c     11.27640
_cell_angle_alpha  91.87338
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.14010
_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 0.25000 0.31702 0.61510 1.00000
  Pu2 Pu 0.75000 0.68298 0.38490 1.00000
  Pu3 Pu 0.25000 0.91419 0.60436 1.00000
  Pu4 Pu 0.75000 0.08581 0.39564 1.00000
  Pu5 Pu 0.25000 0.88963 0.16209 1.00000
  Pu6 Pu 0.75000 0.11037 0.83791 1.00000
  C1 C 0.25000 0.87382 0.38004 1.00000
  C2 C 0.75000 0.12618 0.61996 1.00000
  Br1 Br 0.25000 0.38112 0.35968 1.00000
  Br2 Br 0.75000 0.61888 0.64032 1.00000
  Br3 Br 0.25000 0.84935 0.87973 1.00000
  Br4 Br 0.75000 0.15065 0.12027 1.00000
  Br5 Br 0.25000 0.37475 0.87475 1.00000
  Br6 Br 0.75000 0.62525 0.12525 1.00000
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