Ba2NiAs2(H2O3)4

Alexandria ALEX

Alex-ID: agm006299889 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2NiAs2(H2O3)4

Alex-ID

agm006299889

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

295.30

Å³

Cell a

6.5774

Cell b

6.7333

Cell c

7.5119

α angle

67.55

β angle

80.24

γ angle

74.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2NiAs2(H2O3)4

2.00 · 8.0%

1.00 · 4.0%

2.00 · 8.0%

8.00 · 32.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8500

eV/atom

Corrected total energy

-150.5951

Raw total energy

-140.0036

Electronic Structure

Indirect band gap

3.7779

Direct band gap

3.8536

DOS at Fermi level

0.0000

Total magnetisation

1.8793

μB

Additional Information

Prototype ID

AB2C2D8E12_8_spg2

Decomposition

Ba2NiAs2(H2O3)4

Computed at

2025-01-04 08:38:44

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: agm006299889).

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 agm006299889
data_agm006299889
_cell_length_a     6.57736
_cell_length_b     6.73335
_cell_length_c     7.51188
_cell_angle_alpha  67.55397
_cell_angle_beta   80.24480
_cell_angle_gamma  74.38868
_cell_volume       295.30380
_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 0.71253 0.68938 0.78877 1.00000
  Ba2 Ba 0.28747 0.31062 0.21123 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75281 0.57923 0.28141 1.00000
  As2 As 0.24719 0.42077 0.71859 1.00000
  H1 H 0.73047 0.95416 0.29393 1.00000
  H2 H 0.26953 0.04584 0.70607 1.00000
  H3 H 0.19404 0.82464 0.73309 1.00000
  H4 H 0.80596 0.17536 0.26691 1.00000
  H5 H 0.16932 0.82284 0.35934 1.00000
  H6 H 0.83068 0.17716 0.64066 1.00000
  H7 H 0.34718 0.79261 0.19355 1.00000
  H8 H 0.65282 0.20739 0.80645 1.00000
  O1 O 0.24296 0.89942 0.80684 1.00000
  O2 O 0.75704 0.10058 0.19316 1.00000
  O3 O 0.21518 0.90157 0.22050 1.00000
  O4 O 0.78482 0.09843 0.77950 1.00000
  O5 O 0.67737 0.73025 0.42940 1.00000
  O6 O 0.32263 0.26975 0.57060 1.00000
  O7 O 0.94273 0.68356 0.10145 1.00000
  O8 O 0.05727 0.31644 0.89855 1.00000
  O9 O 0.12916 0.69474 0.60668 1.00000
  O10 O 0.87084 0.30526 0.39332 1.00000
  O11 O 0.46004 0.39676 0.83845 1.00000
  O12 O 0.53996 0.60324 0.16155 1.00000

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