material

Ba2HfO4

ID:

mp-754363

DOI:

10.17188/1289397


Material Details

Final Magnetic Moment
-0.001 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
-3.551 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
7.17 g/cm3

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

Decomposes To
Stable
Band Gap
3.437 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 88.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.001 88.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 88.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.004 82.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.005 158.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.010 158.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.014 285.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.018 228.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.024 228.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.027 228.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.028 316.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.029 316.7
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.032 298.9
Au (mp-81) <1 1 1> <1 1 0> 0.033 242.4
GaN (mp-804) <1 0 1> <0 0 1> 0.036 211.1
Al (mp-134) <1 1 0> <1 0 1> 0.039 298.9
CdS (mp-672) <1 0 0> <1 0 0> 0.039 57.1
Au (mp-81) <1 1 0> <0 0 1> 0.046 123.1
InP (mp-20351) <1 0 0> <0 0 1> 0.053 35.2
CdS (mp-672) <0 0 1> <0 0 1> 0.062 123.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.067 285.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.069 140.7
Ag (mp-124) <1 1 0> <0 0 1> 0.072 123.1
Ni (mp-23) <1 0 0> <0 0 1> 0.081 158.3
Au (mp-81) <1 0 0> <0 0 1> 0.089 17.6
CdS (mp-672) <1 0 1> <0 0 1> 0.104 193.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.108 88.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.110 369.4
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.113 298.9
AlN (mp-661) <1 1 1> <0 0 1> 0.115 316.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.118 228.6
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.131 239.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.137 316.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.156 228.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.190 88.0
Ag (mp-124) <1 0 0> <0 0 1> 0.191 17.6
GaTe (mp-542812) <1 0 0> <1 0 1> 0.193 179.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.202 158.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.203 334.3
WS2 (mp-224) <1 1 0> <1 0 1> 0.205 239.2
AlN (mp-661) <1 0 0> <1 1 1> 0.215 248.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.215 211.1
WS2 (mp-224) <1 0 0> <1 0 1> 0.224 179.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.241 70.4
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.245 242.4
LaF3 (mp-905) <0 0 1> <1 0 1> 0.252 179.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.258 119.6
Mg (mp-153) <1 0 1> <0 0 1> 0.278 211.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.287 88.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.295 298.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 55 63 0 0 0
55 223 63 0 0 0
63 63 184 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.9 -1.5 0 0 0
-0.9 5.1 -1.5 0 0 0
-1.5 -1.5 6.4 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 15.4
Shear Modulus GV
61 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2AlNO3 (mp-546679) 0.6290 0.076 4
Eu2AlNO3 (mp-1025206) 0.5023 0.119 4
Rb2Cr(BrCl)2 (mp-1025321) 0.2179 0.000 4
Ce2AlNO3 (mp-1025275) 0.5268 0.099 4
Pr2AlNO3 (mp-1025277) 0.6200 0.071 4
PbF4 (mp-341) 0.7169 0.000 2
SnF4 (mp-2706) 0.7215 0.000 2
K2NiF4 (mp-556546) 0.0671 0.000 3
Ba2RuO4 (mp-1025237) 0.0964 0.001 3
Ca2SiO4 (mp-8682) 0.0378 0.189 3
Ba2MnO4 (mp-769951) 0.0997 0.019 3
Ba2ZrO4 (mp-8335) 0.0983 0.000 3
SrLiLa3MnO8 (mp-779988) 0.6414 0.015 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.5390 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Hf_pv O
Final Energy/Atom
-7.9420 eV
Corrected Energy
-58.4034 eV
-58.4034 eV = -55.5943 eV (uncorrected energy) - 2.8092 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)