BaZnNi(AsO4)2

Alexandria ALEX

Alex-ID: agm010926420 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaZnNi(AsO4)2

Alex-ID

agm010926420

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

412.93

Å³

Cell a

5.8195

Cell b

8.3435

Cell c

8.9267

α angle

101.19

β angle

78.04

γ angle

98.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaZnNi(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.3209

eV/atom

Formation energy

-1.6767

eV/atom

Corrected total energy

-159.4941

Raw total energy

-143.9295

Electronic Structure

Indirect band gap

1.5970

Direct band gap

1.6720

DOS at Fermi level

0.0000

Total magnetisation

4.0061

μB

Additional Information

Prototype ID

ABCD2E8_87_spg2

Decomposition

BaZn2(AsO4)2 BaNi2(AsO4)2

Computed at

2024-09-13 12:47:11.219159

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: agm010926420).

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 agm010926420
data_agm010926420
_cell_length_a     5.81946
_cell_length_b     8.34347
_cell_length_c     8.92669
_cell_angle_alpha  101.19144
_cell_angle_beta   78.04299
_cell_angle_gamma  98.97387
_cell_volume       412.92547
_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 0.18242 0.92807 0.15375 1.00000
  Ba2 Ba 0.81758 0.07193 0.84625 1.00000
  Zn1 Zn 0.33309 0.80260 0.74103 1.00000
  Zn2 Zn 0.66691 0.19740 0.25897 1.00000
  Ni1 Ni 0.96109 0.52029 0.71637 1.00000
  Ni2 Ni 0.03891 0.47971 0.28363 1.00000
  As1 As 0.16806 0.28684 0.46032 1.00000
  As2 As 0.83194 0.71316 0.53968 1.00000
  As3 As 0.34797 0.42662 0.88853 1.00000
  As4 As 0.65203 0.57338 0.11147 1.00000
  O1 O 0.00451 0.77005 0.68615 1.00000
  O2 O 0.37680 0.15165 0.40568 1.00000
  O3 O 0.98520 0.72244 0.35499 1.00000
  O4 O 0.23264 0.60071 0.84486 1.00000
  O5 O 0.62320 0.84835 0.59432 1.00000
  O6 O 0.32671 0.50389 0.10508 1.00000
  O7 O 0.67329 0.49611 0.89492 1.00000
  O8 O 0.38401 0.14674 0.96899 1.00000
  O9 O 0.01480 0.27756 0.64501 1.00000
  O10 O 0.61599 0.85326 0.03101 1.00000
  O11 O 0.99549 0.22995 0.31385 1.00000
  O12 O 0.75050 0.98590 0.12783 1.00000
  O13 O 0.24950 0.01410 0.87217 1.00000
  O14 O 0.25424 0.49093 0.44716 1.00000
  O15 O 0.76736 0.39929 0.15514 1.00000
  O16 O 0.74576 0.50907 0.55284 1.00000

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