Basic Information
Formula
KHfO3
MP-ID
mp-998227
Elements
3
Sites
5
Density
6.0473
g/cm³
Volume
72.93
ų
Cell a
4.1780
Å
Cell b
4.1780
Å
Cell c
4.1780
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.27 | 4.1780 | 68.4 | (1,0,0) |
| 30.25 | 2.9543 | 100.0 | (1,1,0) |
| 37.28 | 2.4121 | 7.2 | (1,1,1) |
| 43.31 | 2.0890 | 32.4 | (2,0,0) |
| 48.74 | 1.8684 | 31.5 | (2,1,0) |
| 53.74 | 1.7056 | 40.3 | (2,1,1) |
| 62.92 | 1.4771 | 19.8 | (2,2,0) |
| 67.22 | 1.3927 | 15.1 | (2,2,1) |
| 71.40 | 1.3212 | 17.3 | (3,1,0) |
| 75.47 | 1.2597 | 4.2 | (3,1,1) |
| 79.46 | 1.2061 | 6.5 | (2,2,2) |
| 83.41 | 1.1588 | 6.8 | (3,2,0) |
| 87.33 | 1.1166 | 21.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
-2.94323
eV/atom
Energy/atom
-8.12972
eV/atom
Energy above Hull
0.0444
eV/atom
Uncorrected Energy
-7.7175
eV/atom
Volume/atom
14.59
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0001
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.013710
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.505
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998227
Reference Citation
The crystal structure and related material properties of KHfO3 were obtained from the Materials Project database (MP-ID: mp-998227, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_KHfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17795400
_cell_length_b 4.17795400
_cell_length_c 4.17795400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHfO3
_chemical_formula_sum 'K1 Hf1 O3'
_cell_volume 72.92743889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
