BaFeNi(AsO4)2

Alexandria ALEX

Alex-ID: agm010912643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaFeNi(AsO4)2

Alex-ID

agm010912643

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

406.09

Å³

Cell a

5.4996

Cell b

7.8585

Cell c

10.4079

α angle

95.23

β angle

105.53

γ angle

107.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaFeNi(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.2096

eV/atom

Formation energy

-1.7806

eV/atom

Corrected total energy

-176.5646

Raw total energy

-155.5339

Electronic Structure

Indirect band gap

0.2966

Direct band gap

0.2966

DOS at Fermi level

0.5974

Total magnetisation

11.8935

μB

Additional Information

Prototype ID

ABCD2E8_118_spg2

Decomposition

BaFe3(AsO4)3 Ba3(AsO4)2 BaNi2(AsO4)2 Ni

Computed at

2024-11-03 01:16:15.214212

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: agm010912643).

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 agm010912643
data_agm010912643
_cell_length_a     5.49956
_cell_length_b     7.85846
_cell_length_c     10.40795
_cell_angle_alpha  95.22889
_cell_angle_beta   105.53433
_cell_angle_gamma  107.48315
_cell_volume       406.09002
_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 0.21047 0.77886 0.03103 1.00000
  Ba2 Ba 0.78953 0.22114 0.96897 1.00000
  Fe1 Fe 0.63668 0.27207 0.60033 1.00000
  Fe2 Fe 0.36332 0.72793 0.39967 1.00000
  Ni1 Ni 0.04285 0.75938 0.67008 1.00000
  Ni2 Ni 0.95715 0.24062 0.32992 1.00000
  As1 As 0.38992 0.12950 0.30552 1.00000
  As2 As 0.61008 0.87050 0.69448 1.00000
  As3 As 0.70316 0.51713 0.22155 1.00000
  As4 As 0.29684 0.48287 0.77845 1.00000
  O1 O 0.88932 0.83723 0.81106 1.00000
  O2 O 0.58317 0.16262 0.18610 1.00000
  O3 O 0.74804 0.10752 0.71188 1.00000
  O4 O 0.98431 0.47727 0.65977 1.00000
  O5 O 0.41683 0.83738 0.81390 1.00000
  O6 O 0.70929 0.16630 0.43847 1.00000
  O7 O 0.29071 0.83370 0.56153 1.00000
  O8 O 0.20801 0.44466 0.92259 1.00000
  O9 O 0.25196 0.89248 0.28812 1.00000
  O10 O 0.79199 0.55534 0.07741 1.00000
  O11 O 0.11068 0.16277 0.18894 1.00000
  O12 O 0.32256 0.25307 0.44243 1.00000
  O13 O 0.67744 0.74693 0.55757 1.00000
  O14 O 0.55081 0.67232 0.26531 1.00000
  O15 O 0.01569 0.52273 0.34023 1.00000
  O16 O 0.44919 0.32768 0.73469 1.00000

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