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AcPuBrN2

Alexandria ALEX

Alex-ID: agm005010351 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcPuBrN2
Alex-ID
agm005010351
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
246.17
ų
Cell a
4.2409
Å
Cell b
7.6996
Å
Cell c
8.0914
Å
α angle
111.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPuBrN2
Ac
2.00 · 20.0%
Pu
2.00 · 20.0%
Br
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-1.5789
eV/atom
Corrected total energy
-87.8254
eV
Raw total energy
-87.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
11.5209
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

AcPuN3 AcPu4N6 Ac2Br3N

Computed at

2022-07-04 17:44:13.252077

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: agm005010351).

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 agm005010351
data_agm005010351
_cell_length_a     4.24091
_cell_length_b     7.69960
_cell_length_c     8.09139
_cell_angle_alpha  111.29788
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.16668
_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
  Ac1 Ac 0.25000 0.67406 0.93545 1.00000
  Ac2 Ac 0.75000 0.32594 0.06455 1.00000
  Pu1 Pu 0.25000 0.63752 0.42786 1.00000
  Pu2 Pu 0.75000 0.36248 0.57214 1.00000
  Br1 Br 0.25000 0.01937 0.76182 1.00000
  Br2 Br 0.75000 0.98063 0.23818 1.00000
  N1 N 0.75000 0.53822 0.41079 1.00000
  N2 N 0.25000 0.46178 0.58921 1.00000
  N3 N 0.75000 0.49815 0.85379 1.00000
  N4 N 0.25000 0.50185 0.14621 1.00000
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