NaHf2As4H3O16

Alexandria ALEX

Alex-ID: agm006299002 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaHf2As4H3O16

Alex-ID

agm006299002

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

357.62

Å³

Cell a

5.4123

Cell b

8.2079

Cell c

8.2725

α angle

90.91

β angle

89.72

γ angle

103.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaHf2As4H3O16

1.00 · 3.8%

2.00 · 7.7%

4.00 · 15.4%

3.00 · 11.5%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0387

eV/atom

Formation energy

-2.2053

eV/atom

Corrected total energy

-186.2129

Raw total energy

-174.9763

Electronic Structure

Indirect band gap

3.6659

Direct band gap

3.6763

DOS at Fermi level

0.0000

Total magnetisation

0.0999

μB

Additional Information

Prototype ID

AB2C3D4E16_7_spg1

Decomposition

HfAs2O7 NaAs2H5O8 NaHf2(AsO4)3 H2O

Computed at

2025-02-26 16:46:21

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: agm006299002).

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 agm006299002
data_agm006299002
_cell_length_a     5.41234
_cell_length_b     8.20789
_cell_length_c     8.27252
_cell_angle_alpha  90.91074
_cell_angle_beta   89.71672
_cell_angle_gamma  103.28392
_cell_volume       357.61878
_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 0.63301 0.14346 0.15846 1.00000
  Hf1 Hf 0.00861 0.50956 0.99986 1.00000
  Hf2 Hf 0.49537 0.99115 0.50565 1.00000
  As1 As 0.87754 0.72997 0.63193 1.00000
  As2 As 0.62660 0.77390 0.12487 1.00000
  As3 As 0.38600 0.23692 0.86075 1.00000
  As4 As 0.11432 0.26707 0.36935 1.00000
  H1 H 0.79509 0.60258 0.38214 1.00000
  H2 H 0.19194 0.39984 0.61667 1.00000
  H3 H 0.06870 0.01796 0.99031 1.00000
  O1 O 0.83061 0.14743 0.42883 1.00000
  O2 O 0.91694 0.63720 0.80930 1.00000
  O3 O 0.81599 0.63413 0.16519 1.00000
  O4 O 0.76276 0.56616 0.49674 1.00000
  O5 O 0.65418 0.33544 0.96237 1.00000
  O6 O 0.46279 0.16775 0.67816 1.00000
  O7 O 0.78369 0.94162 0.02130 1.00000
  O8 O 0.67014 0.85588 0.65535 1.00000
  O9 O 0.32670 0.14421 0.34874 1.00000
  O10 O 0.26285 0.06776 0.98440 1.00000
  O11 O 0.53276 0.84480 0.30744 1.00000
  O12 O 0.35187 0.66351 0.03418 1.00000
  O13 O 0.21699 0.43527 0.50142 1.00000
  O14 O 0.17623 0.36246 0.83234 1.00000
  O15 O 0.06338 0.35212 0.18762 1.00000
  O16 O 0.15469 0.84710 0.56141 1.00000

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