BaNi2(PO4)2

Alexandria ALEX

Alex-ID: agm010929384 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaNi2(PO4)2

Alex-ID

agm010929384

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

365.33

Å³

Cell a

5.2263

Cell b

8.8590

Cell c

9.3096

α angle

118.15

β angle

87.67

γ angle

105.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaNi2(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.3697

eV/atom

Formation energy

-2.0747

eV/atom

Corrected total energy

-181.8952

Raw total energy

-162.0025

Electronic Structure

Indirect band gap

0.6944

Direct band gap

0.8727

DOS at Fermi level

-0.1290

Total magnetisation

9.9972

μB

Additional Information

Prototype ID

AB2C2D8_272_spg2

Decomposition

BaNi2(PO4)2

Computed at

2024-09-23 18:35:55.131184

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: agm010929384).

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 agm010929384
data_agm010929384
_cell_length_a     5.22627
_cell_length_b     8.85899
_cell_length_c     9.30956
_cell_angle_alpha  118.15007
_cell_angle_beta   87.66635
_cell_angle_gamma  105.04056
_cell_volume       365.33038
_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 0.90681 0.76392 0.00059 1.00000
  Ba2 Ba 0.09319 0.23608 0.99941 1.00000
  Ni1 Ni 0.85672 0.81270 0.61803 1.00000
  Ni2 Ni 0.14328 0.18730 0.38197 1.00000
  Ni3 Ni 0.73019 0.23767 0.64604 1.00000
  Ni4 Ni 0.26981 0.76233 0.35396 1.00000
  P1 P 0.54155 0.05676 0.25452 1.00000
  P2 P 0.45845 0.94324 0.74548 1.00000
  P3 P 0.71842 0.52079 0.25960 1.00000
  P4 P 0.28158 0.47921 0.74040 1.00000
  O1 O 0.66748 0.90464 0.83044 1.00000
  O2 O 0.82758 0.11287 0.21109 1.00000
  O3 O 0.54454 0.14647 0.80202 1.00000
  O4 O 0.17627 0.42742 0.56724 1.00000
  O5 O 0.17242 0.88713 0.78891 1.00000
  O6 O 0.92042 0.04513 0.47686 1.00000
  O7 O 0.07958 0.95487 0.52314 1.00000
  O8 O 0.06041 0.38770 0.81574 1.00000
  O9 O 0.45546 0.85353 0.19798 1.00000
  O10 O 0.93959 0.61230 0.18426 1.00000
  O11 O 0.33252 0.09536 0.16956 1.00000
  O12 O 0.51574 0.16945 0.44043 1.00000
  O13 O 0.48426 0.83055 0.55957 1.00000
  O14 O 0.44002 0.53888 0.23335 1.00000
  O15 O 0.82373 0.57258 0.43276 1.00000
  O16 O 0.55998 0.46112 0.76665 1.00000

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