Ba2Ni3B2(P2O9)2

Alexandria ALEX

Alex-ID: agm010243739 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2Ni3B2(P2O9)2

Alex-ID

agm010243739

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

354.67

Å³

Cell a

5.3130

Cell b

8.2172

Cell c

8.2440

α angle

89.02

β angle

87.17

γ angle

80.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Ni3B2(P2O9)2

2.00 · 6.9%

3.00 · 10.3%

2.00 · 6.9%

4.00 · 13.8%

18.00 · 62.1%

Energy & Stability

Energy above hull

0.0156

eV/atom

Formation energy

-2.5889

eV/atom

Corrected total energy

-220.5185

Raw total energy

-201.3853

Electronic Structure

Indirect band gap

3.4401

Direct band gap

3.4534

DOS at Fermi level

0.0000

Total magnetisation

5.9611

μB

Additional Information

Prototype ID

A2B2C3D4E18_2_spg2

Decomposition

BaBPO5 Ni3(PO4)2

Computed at

2024-08-25 00:09:04.450703

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: agm010243739).

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 agm010243739
data_agm010243739
_cell_length_a     5.31303
_cell_length_b     8.21717
_cell_length_c     8.24398
_cell_angle_alpha  89.01566
_cell_angle_beta   87.16761
_cell_angle_gamma  80.63466
_cell_volume       354.66988
_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
  Ba1 Ba 0.72504 0.11790 0.31195 1.00000
  Ba2 Ba 0.27496 0.88210 0.68805 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.26170 0.79976 0.20485 1.00000
  Ni3 Ni 0.73830 0.20024 0.79515 1.00000
  B1 B 0.11912 0.45508 0.25887 1.00000
  B2 B 0.88088 0.54492 0.74113 1.00000
  P1 P 0.20322 0.29817 0.56977 1.00000
  P2 P 0.79678 0.70183 0.43023 1.00000
  P3 P 0.22144 0.18832 0.05653 1.00000
  P4 P 0.77856 0.81168 0.94347 1.00000
  O1 O 0.45286 0.19462 0.62328 1.00000
  O2 O 0.54714 0.80538 0.37672 1.00000
  O3 O 0.01393 0.80675 0.42248 1.00000
  O4 O 0.98607 0.19325 0.57752 1.00000
  O5 O 0.12947 0.45965 0.66964 1.00000
  O6 O 0.87053 0.54035 0.33036 1.00000
  O7 O 0.26622 0.34970 0.38968 1.00000
  O8 O 0.73378 0.65030 0.61032 1.00000
  O9 O 0.09031 0.13903 0.91007 1.00000
  O10 O 0.90969 0.86097 0.08993 1.00000
  O11 O 0.48146 0.24917 0.01277 1.00000
  O12 O 0.51854 0.75083 0.98723 1.00000
  O13 O 0.27067 0.05016 0.18715 1.00000
  O14 O 0.72933 0.94984 0.81285 1.00000
  O15 O 0.03455 0.33519 0.14372 1.00000
  O16 O 0.96545 0.66481 0.85628 1.00000
  O17 O 0.27785 0.55745 0.18279 1.00000
  O18 O 0.72215 0.44255 0.81721 1.00000

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