Navigation

HEAS Data Platform · Materials Science Database

NaHfScO4

Alexandria ALEX

Alex-ID: agm005233093 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
NaHfScO4
Alex-ID
agm005233093
Elements
4
Sites
28
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
345.94
ų
Cell a
3.1849
Å
Cell b
9.6104
Å
Cell c
11.3022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHfScO4
Na
4.00 · 14.3%
Hf
4.00 · 14.3%
Sc
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-3.5556
eV/atom
Corrected total energy
-249.3048
eV
Raw total energy
-238.0682
eV

Electronic Structure

Indirect band gap
4.1322
eV
Direct band gap
4.1322
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_29_spg26

Decomposition

Na2HfO3 Sc2O3 HfO2

Computed at

2023-05-12 00:56:26.144020

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: agm005233093).

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 agm005233093
data_agm005233093
_cell_length_a     3.18486
_cell_length_b     9.61043
_cell_length_c     11.30223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.93778
_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 0.50000 0.25351 0.10749 1.00000
  Na2 Na 0.50000 0.75351 0.89251 1.00000
  Na3 Na 0.00000 0.74231 0.39642 1.00000
  Na4 Na 0.00000 0.24231 0.60358 1.00000
  Hf1 Hf 0.00000 0.56594 0.63738 1.00000
  Hf2 Hf 0.00000 0.06594 0.36262 1.00000
  Hf3 Hf 0.00000 0.58081 0.14309 1.00000
  Hf4 Hf 0.00000 0.08081 0.85691 1.00000
  Sc1 Sc 0.50000 0.42970 0.86238 1.00000
  Sc2 Sc 0.50000 0.92970 0.13762 1.00000
  Sc3 Sc 0.50000 0.42174 0.35641 1.00000
  Sc4 Sc 0.50000 0.92174 0.64359 1.00000
  O1 O 0.50000 0.20370 0.40114 1.00000
  O2 O 0.50000 0.70370 0.59886 1.00000
  O3 O 0.00000 0.79022 0.09538 1.00000
  O4 O 0.00000 0.29022 0.90462 1.00000
  O5 O 0.50000 0.11920 0.73697 1.00000
  O6 O 0.50000 0.61920 0.26303 1.00000
  O7 O 0.00000 0.88968 0.76762 1.00000
  O8 O 0.00000 0.38968 0.23238 1.00000
  O9 O 0.50000 0.42654 0.67244 1.00000
  O10 O 0.50000 0.92654 0.32756 1.00000
  O11 O 0.00000 0.57119 0.82035 1.00000
  O12 O 0.00000 0.07119 0.17965 1.00000
  O13 O 0.50000 0.02242 0.96563 1.00000
  O14 O 0.50000 0.52242 0.03437 1.00000
  O15 O 0.00000 0.98303 0.53263 1.00000
  O16 O 0.00000 0.48303 0.46737 1.00000
Get direct link