BaCaNi(AsO4)2

Alexandria ALEX

Alex-ID: agm010915420 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCaNi(AsO4)2

Alex-ID

agm010915420

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

386.58

Å³

Cell a

5.9697

Cell b

7.2387

Cell c

9.8950

α angle

108.85

β angle

100.64

γ angle

99.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCaNi(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0085

eV/atom

Formation energy

-2.2734

eV/atom

Corrected total energy

-176.4553

Raw total energy

-160.8906

Electronic Structure

Indirect band gap

3.1664

Direct band gap

3.1681

DOS at Fermi level

0.0000

Total magnetisation

4.1376

μB

Additional Information

Prototype ID

ABCD2E8_42_spg2

Decomposition

Ba3(AsO4)2 BaNi2(AsO4)2 Ca3(AsO4)2

Computed at

2024-08-24 23:49:57.613793

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: agm010915420).

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 agm010915420
data_agm010915420
_cell_length_a     5.96967
_cell_length_b     7.23869
_cell_length_c     9.89501
_cell_angle_alpha  108.85135
_cell_angle_beta   100.63715
_cell_angle_gamma  99.13342
_cell_volume       386.58246
_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 0.25534 0.80162 0.06061 1.00000
  Ba2 Ba 0.74466 0.19838 0.93939 1.00000
  Ca1 Ca 0.99666 0.41329 0.65264 1.00000
  Ca2 Ca 0.00334 0.58671 0.34736 1.00000
  Ni1 Ni 0.63483 0.86146 0.55810 1.00000
  Ni2 Ni 0.36517 0.13854 0.44190 1.00000
  As1 As 0.40153 0.42740 0.24352 1.00000
  As2 As 0.59847 0.57260 0.75648 1.00000
  As3 As 0.84163 0.03488 0.30431 1.00000
  As4 As 0.15837 0.96512 0.69569 1.00000
  O1 O 0.84776 0.54891 0.86498 1.00000
  O2 O 0.64361 0.47635 0.18024 1.00000
  O3 O 0.63788 0.80726 0.74658 1.00000
  O4 O 0.93998 0.09520 0.67305 1.00000
  O5 O 0.35639 0.52365 0.81976 1.00000
  O6 O 0.01137 0.71838 0.59310 1.00000
  O7 O 0.98863 0.28162 0.40690 1.00000
  O8 O 0.26306 0.01727 0.87892 1.00000
  O9 O 0.36212 0.19274 0.25342 1.00000
  O10 O 0.73694 0.98273 0.12108 1.00000
  O11 O 0.15224 0.45109 0.13502 1.00000
  O12 O 0.41057 0.60610 0.41268 1.00000
  O13 O 0.58943 0.39390 0.58732 1.00000
  O14 O 0.61426 0.96164 0.37939 1.00000
  O15 O 0.06002 0.90480 0.32695 1.00000
  O16 O 0.38574 0.03836 0.62061 1.00000

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