Na2Hf4Ni(AsO5)4

Alexandria ALEX

Alex-ID: agm010893802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2Hf4Ni(AsO5)4

Alex-ID

agm010893802

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

433.42

Å³

Cell a

6.9431

Cell b

7.6942

Cell c

8.1162

α angle

91.40

β angle

90.47

γ angle

90.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Hf4Ni(AsO5)4

2.00 · 6.5%

4.00 · 12.9%

1.00 · 3.2%

4.00 · 12.9%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.0400

eV/atom

Formation energy

-2.6197

eV/atom

Corrected total energy

-247.2073

Raw total energy

-230.9975

Electronic Structure

Indirect band gap

3.3146

Direct band gap

3.3411

DOS at Fermi level

0.0000

Total magnetisation

1.8027

μB

Additional Information

Prototype ID

AB2C4D4E20_6_spg2

Decomposition

NaNiAsO4 NaHf2(AsO4)3 HfO2

Computed at

2025-02-06 00:41:13

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: agm010893802).

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 agm010893802
data_agm010893802
_cell_length_a     6.94309
_cell_length_b     7.69415
_cell_length_c     8.11615
_cell_angle_alpha  91.40071
_cell_angle_beta   90.47112
_cell_angle_gamma  90.35393
_cell_volume       433.42136
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Hf1 Hf 0.75598 0.35242 0.23289 1.00000
  Hf2 Hf 0.74937 0.84663 0.28255 1.00000
  Hf3 Hf 0.25063 0.15337 0.71745 1.00000
  Hf4 Hf 0.24402 0.64758 0.76711 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74822 0.13487 0.62392 1.00000
  As2 As 0.74321 0.61209 0.88312 1.00000
  As3 As 0.25679 0.38791 0.11688 1.00000
  As4 As 0.25178 0.86513 0.37608 1.00000
  O1 O 0.94938 0.16286 0.74441 1.00000
  O2 O 0.95515 0.60516 0.77818 1.00000
  O3 O 0.71490 0.42619 0.99262 1.00000
  O4 O 0.76830 0.94159 0.51688 1.00000
  O5 O 0.75683 0.09894 0.18901 1.00000
  O6 O 0.70201 0.59985 0.34352 1.00000
  O7 O 0.71886 0.30858 0.49533 1.00000
  O8 O 0.74751 0.78965 0.01698 1.00000
  O9 O 0.55228 0.12105 0.74662 1.00000
  O10 O 0.56213 0.63760 0.74068 1.00000
  O11 O 0.43787 0.36240 0.25932 1.00000
  O12 O 0.44772 0.87895 0.25338 1.00000
  O13 O 0.25249 0.21035 0.98302 1.00000
  O14 O 0.28114 0.69142 0.50467 1.00000
  O15 O 0.29799 0.40015 0.65648 1.00000
  O16 O 0.24317 0.90106 0.81099 1.00000
  O17 O 0.23170 0.05841 0.48312 1.00000
  O18 O 0.28510 0.57381 0.00738 1.00000
  O19 O 0.04485 0.39484 0.22182 1.00000
  O20 O 0.05062 0.83714 0.25559 1.00000

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