Pu2Ni(BO2)8

Alexandria ALEX

Alex-ID: agm008928720 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Pu2Ni(BO2)8

Alex-ID

agm008928720

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

570.89

Å³

Cell a

6.4398

Cell b

8.4885

Cell c

10.4436

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu2Ni(BO2)8

4.00 · 7.4%

2.00 · 3.7%

16.00 · 29.6%

32.00 · 59.3%

Energy & Stability

Energy above hull

0.0610

eV/atom

Formation energy

-2.8169

eV/atom

Corrected total energy

-486.5116

Raw total energy

-459.7103

Electronic Structure

Indirect band gap

0.1744

Direct band gap

0.1977

DOS at Fermi level

20.8526

Total magnetisation

24.0000

μB

Additional Information

Prototype ID

AB2C8D16_3_spg14

Decomposition

PuO2 Ni B2O3

Computed at

2024-10-16 04:01:17.223612

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: agm008928720).

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 agm008928720
data_agm008928720
_cell_length_a     6.43978
_cell_length_b     8.48852
_cell_length_c     10.44363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.89243
_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 0.50000 0.00000 0.18326 1.00000
  Pu2 Pu 0.00000 0.50000 0.81674 1.00000
  Pu3 Pu 0.00000 0.50000 0.18326 1.00000
  Pu4 Pu 0.50000 0.00000 0.81674 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  B1 B 0.87592 0.81298 0.62078 1.00000
  B2 B 0.12408 0.18702 0.37922 1.00000
  B3 B 0.62408 0.31298 0.37922 1.00000
  B4 B 0.90020 0.17903 0.00000 1.00000
  B5 B 0.37592 0.68702 0.37922 1.00000
  B6 B 0.62408 0.31298 0.62078 1.00000
  B7 B 0.50000 0.50000 0.19506 1.00000
  B8 B 0.09980 0.82097 0.00000 1.00000
  B9 B 0.40020 0.32097 0.00000 1.00000
  B10 B 0.50000 0.50000 0.80494 1.00000
  B11 B 0.87592 0.81298 0.37922 1.00000
  B12 B 0.00000 0.00000 0.80494 1.00000
  B13 B 0.00000 0.00000 0.19506 1.00000
  B14 B 0.59980 0.67903 0.00000 1.00000
  B15 B 0.37592 0.68702 0.62078 1.00000
  B16 B 0.12408 0.18702 0.62078 1.00000
  O1 O 0.04091 0.66779 0.00000 1.00000
  O2 O 0.65135 0.41271 0.27410 1.00000
  O3 O 0.32424 0.62184 0.50000 1.00000
  O4 O 0.36287 0.39991 0.11543 1.00000
  O5 O 0.34865 0.58729 0.72590 1.00000
  O6 O 0.05506 0.33532 0.36422 1.00000
  O7 O 0.67576 0.37816 0.50000 1.00000
  O8 O 0.17576 0.12184 0.50000 1.00000
  O9 O 0.84865 0.91271 0.72590 1.00000
  O10 O 0.94494 0.66468 0.36422 1.00000
  O11 O 0.36287 0.39991 0.88457 1.00000
  O12 O 0.95909 0.33221 0.00000 1.00000
  O13 O 0.86287 0.10009 0.88457 1.00000
  O14 O 0.13713 0.89991 0.11543 1.00000
  O15 O 0.86287 0.10009 0.11543 1.00000
  O16 O 0.63713 0.60009 0.88457 1.00000
  O17 O 0.15135 0.08729 0.72590 1.00000
  O18 O 0.05506 0.33532 0.63578 1.00000
  O19 O 0.45909 0.16779 0.00000 1.00000
  O20 O 0.55506 0.16468 0.36422 1.00000
  O21 O 0.44494 0.83532 0.36422 1.00000
  O22 O 0.82424 0.87816 0.50000 1.00000
  O23 O 0.54091 0.83221 0.00000 1.00000
  O24 O 0.34865 0.58729 0.27410 1.00000
  O25 O 0.63713 0.60009 0.11543 1.00000
  O26 O 0.94494 0.66468 0.63578 1.00000
  O27 O 0.13713 0.89991 0.88457 1.00000
  O28 O 0.55506 0.16468 0.63578 1.00000
  O29 O 0.84865 0.91271 0.27410 1.00000
  O30 O 0.15135 0.08729 0.27410 1.00000
  O31 O 0.44494 0.83532 0.63578 1.00000
  O32 O 0.65135 0.41271 0.72590 1.00000

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