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NaHf(PO4)2

Alexandria ALEX

Alex-ID: agm004879079 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
NaHf(PO4)2
Alex-ID
agm004879079
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
133.67
ų
Cell a
5.6029
Å
Cell b
5.6029
Å
Cell c
5.6029
Å
α angle
105.88
°
β angle
105.88
°
γ angle
116.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHf(PO4)2
Na
1.00 · 8.3%
Hf
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
-2.8389
eV/atom
Corrected total energy
-95.8241
eV
Raw total energy
-90.2057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
8.0894
Total magnetisation
1.0270
μB

Additional Information

Prototype ID

ABC2D8_565_spg119

Decomposition

NaPO4 NaHf2(PO4)3

Computed at

2023-01-06 04:03:12.903065

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: agm004879079).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004879079
data_agm004879079
_cell_length_a     5.60292
_cell_length_b     5.60292
_cell_length_c     5.60292
_cell_angle_alpha  105.88247
_cell_angle_beta   105.88247
_cell_angle_gamma  116.91513
_cell_volume       133.66596
_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
  Hf1 Hf 0.25000 0.75000 0.50000 1.00000
  P1 P 0.75000 0.25000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  O1 O 0.40431 0.07859 0.32572 1.00000
  O2 O 0.34831 0.53682 0.18850 1.00000
  O3 O 0.34831 0.15981 0.81150 1.00000
  O4 O 0.75287 0.07859 0.67428 1.00000
  O5 O 0.84019 0.65169 0.18850 1.00000
  O6 O 0.92141 0.24713 0.32572 1.00000
  O7 O 0.92141 0.59569 0.67428 1.00000
  O8 O 0.46318 0.65169 0.81150 1.00000
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