BaZnNi(PO4)2

Alexandria ALEX

Alex-ID: agm010930207 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaZnNi(PO4)2

Alex-ID

agm010930207

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

394.30

Å³

Cell a

5.9541

Cell b

7.3284

Cell c

10.1504

α angle

106.30

β angle

107.05

γ angle

98.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaZnNi(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.4761

eV/atom

Formation energy

-2.1100

eV/atom

Corrected total energy

-173.7996

Raw total energy

-158.2350

Electronic Structure

Indirect band gap

2.8312

Direct band gap

2.8486

DOS at Fermi level

0.0000

Total magnetisation

3.9622

μB

Additional Information

Prototype ID

ABCD2E8_116_spg2

Decomposition

BaZn2(PO4)2 BaNi2(PO4)2

Computed at

2024-11-03 09:03:48.331970

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: agm010930207).

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 agm010930207
data_agm010930207
_cell_length_a     5.95407
_cell_length_b     7.32839
_cell_length_c     10.15042
_cell_angle_alpha  106.29519
_cell_angle_beta   107.05308
_cell_angle_gamma  98.05394
_cell_volume       394.30308
_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 0.44696 0.84860 0.24541 1.00000
  Ba2 Ba 0.55304 0.15140 0.75459 1.00000
  Zn1 Zn 0.56273 0.58731 0.66480 1.00000
  Zn2 Zn 0.43727 0.41269 0.33520 1.00000
  Ni1 Ni 0.99260 0.29883 0.62461 1.00000
  Ni2 Ni 0.00740 0.70117 0.37539 1.00000
  P1 P 0.01927 0.11443 0.29998 1.00000
  P2 P 0.98073 0.88557 0.70002 1.00000
  P3 P 0.22610 0.63185 0.86653 1.00000
  P4 P 0.77390 0.36815 0.13347 1.00000
  O1 O 0.20788 0.81298 0.78231 1.00000
  O2 O 0.21859 0.14493 0.23263 1.00000
  O3 O 0.08409 0.10628 0.73653 1.00000
  O4 O 0.35248 0.49813 0.76640 1.00000
  O5 O 0.78141 0.85507 0.76737 1.00000
  O6 O 0.35849 0.82070 0.48161 1.00000
  O7 O 0.64151 0.17930 0.51839 1.00000
  O8 O 0.96235 0.49851 0.80699 1.00000
  O9 O 0.91591 0.89372 0.26347 1.00000
  O10 O 0.03765 0.50149 0.19301 1.00000
  O11 O 0.79212 0.18702 0.21769 1.00000
  O12 O 0.11885 0.22790 0.46385 1.00000
  O13 O 0.88115 0.77210 0.53615 1.00000
  O14 O 0.33963 0.61418 0.48140 1.00000
  O15 O 0.64752 0.50187 0.23360 1.00000
  O16 O 0.66037 0.38582 0.51860 1.00000

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