material

Na2Hf2O5

ID:

mp-865500

DOI:

10.17188/1310779


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.187 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.27 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.956 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <1 0 0> <0 0 1> -0.526 317.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -0.371 127.1
CaF2 (mp-2741) <1 1 1> <0 0 1> -0.230 158.9
Ag (mp-124) <1 1 1> <0 0 1> -0.208 238.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> -0.200 238.3
GaP (mp-2490) <1 1 1> <0 0 1> -0.199 158.9
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -0.195 127.1
Au (mp-81) <1 1 1> <0 0 1> -0.136 238.3
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.043 143.0
ZrO2 (mp-2858) <1 1 1> <0 0 1> -0.040 254.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> -0.007 63.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> -0.000 63.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.001 224.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.002 127.1
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.004 250.8
C (mp-66) <1 0 0> <0 0 1> 0.021 63.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.022 143.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.026 79.4
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.030 250.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.032 179.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.033 322.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.035 158.9
InP (mp-20351) <1 0 0> <0 0 1> 0.038 143.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.039 136.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.041 179.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.048 15.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.049 143.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.052 190.6
C (mp-48) <1 1 0> <0 0 1> 0.063 270.1
C (mp-66) <1 1 0> <1 0 0> 0.066 289.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.068 174.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.069 63.5
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.075 227.1
Mg (mp-153) <1 0 0> <0 0 1> 0.076 238.3
Au (mp-81) <1 1 0> <0 0 1> 0.078 270.1
Ag (mp-124) <1 1 0> <0 0 1> 0.078 270.1
CdS (mp-672) <1 0 1> <1 1 0> 0.082 227.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.082 181.6
Si (mp-149) <1 1 1> <0 0 1> 0.085 158.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.085 349.5
Te2W (mp-22693) <1 1 1> <1 0 0> 0.087 224.8
AlN (mp-661) <1 1 1> <1 0 1> 0.089 143.3
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.099 286.6
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.101 224.8
BN (mp-984) <1 0 1> <1 0 0> 0.102 160.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.103 45.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.104 206.5
SiC (mp-11714) <1 0 0> <1 0 1> 0.116 286.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.127 272.5
BN (mp-984) <1 1 0> <0 0 1> 0.134 333.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 199 48 0 0 0
199 125 48 0 0 0
48 48 120 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
-5 8.5 -1.4 0 0 0
8.5 -5 -1.4 0 0 0
-1.4 -1.4 9.4 0 0 0
0 0 0 66.8 0 0
0 0 0 0 66.8 0
0 0 0 0 0 11.5
Shear Modulus GV
28 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
-0.96
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Na_pv Hf_pv O
Final Energy/Atom
-8.0431 eV
Corrected Energy
-75.8990 eV
-75.8990 eV = -72.3875 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)