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NaHfCr2O8

Alexandria ALEX

Alex-ID: agm004889147 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
NaHfCr2O8
Alex-ID
agm004889147
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
148.59
ų
Cell a
5.8012
Å
Cell b
5.8012
Å
Cell c
5.8012
Å
α angle
106.09
°
β angle
106.09
°
γ angle
116.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHfCr2O8
Na
1.00 · 8.3%
Hf
1.00 · 8.3%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-2.2792
eV/atom
Corrected total energy
-97.5355
eV
Raw total energy
-87.8912
eV

Electronic Structure

Indirect band gap
0.2351
eV
Direct band gap
0.3217
eV
DOS at Fermi level
2.0794
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_565_spg119

Decomposition

NaCr3O8 Na2CrO4 NaO4 HfO2

Computed at

2023-01-05 21:28:12.093032

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: agm004889147).

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 agm004889147
data_agm004889147
_cell_length_a     5.80124
_cell_length_b     5.80124
_cell_length_c     5.80124
_cell_angle_alpha  106.08924
_cell_angle_beta   106.08924
_cell_angle_gamma  116.47016
_cell_volume       148.59220
_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 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.38558 0.09144 0.29415 1.00000
  O2 O 0.32235 0.50283 0.18048 1.00000
  O3 O 0.32235 0.14187 0.81952 1.00000
  O4 O 0.79729 0.09144 0.70585 1.00000
  O5 O 0.85813 0.67765 0.18048 1.00000
  O6 O 0.90856 0.20271 0.29415 1.00000
  O7 O 0.90856 0.61442 0.70585 1.00000
  O8 O 0.49717 0.67765 0.81952 1.00000
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