material

Sr3Hf2O7

ID:

mp-779517

DOI:

10.17188/1306416


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
-3.687 eV

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

Energy Above Hull / Atom
0.021 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
6.77 g/cm3

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

Decomposes To
SrHfO3 + SrO
Band Gap
3.659 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 ↑ ↓

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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 153.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 136.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.014 153.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.019 153.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.020 307.3
AlN (mp-661) <0 0 1> <1 0 1> 0.020 177.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.022 153.6
Mg (mp-153) <1 1 1> <0 0 1> 0.023 273.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.038 153.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.048 153.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.061 153.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.070 153.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.073 221.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.077 153.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.083 85.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.092 136.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.105 170.7
BN (mp-984) <1 0 0> <0 0 1> 0.109 290.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.111 324.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.127 136.6
Cu (mp-30) <1 1 1> <0 0 1> 0.131 358.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.141 153.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.143 307.3
C (mp-66) <1 1 1> <0 0 1> 0.151 358.5
Ag (mp-124) <1 0 0> <0 0 1> 0.155 17.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.156 85.4
C (mp-66) <1 1 0> <0 0 1> 0.168 256.1
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.171 221.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.174 358.5
GaN (mp-804) <1 1 1> <0 0 1> 0.174 273.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.179 341.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.188 324.4
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.188 153.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.194 119.5
Ag (mp-124) <1 1 1> <0 0 1> 0.225 324.4
Mg (mp-153) <1 0 1> <0 0 1> 0.232 204.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.242 290.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.251 204.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.265 256.1
Ge (mp-32) <1 1 0> <0 0 1> 0.271 239.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.290 170.7
C (mp-48) <0 0 1> <0 0 1> 0.292 290.2
Au (mp-81) <1 0 0> <0 0 1> 0.292 17.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.311 239.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.311 239.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.316 256.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.320 290.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.321 153.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.330 307.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.332 119.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
285 54 72 0 0 0
54 285 72 0 0 0
72 72 257 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.5 -0.9 0 0 0
-0.5 3.8 -0.9 0 0 0
-0.9 -0.9 4.4 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 14.6
Shear Modulus GV
82 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu2SrAl2O7 (mp-983228) 0.7287 0.010 4
K2RbMn2F7 (mp-558227) 0.1024 0.000 4
Rb3Mn2Br7 (mp-28002) 0.1382 0.021 3
Sr3Fe2O7 (mp-18820) 0.1353 0.000 3
Ca3Mn2O7 (mp-19124) 0.1299 0.058 3
Rb3Mn2Cl7 (mp-23556) 0.1306 0.002 3
Sr3Ru2O7 (mp-5868) 0.1072 0.015 3
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: Sr_sv Hf_pv O
Final Energy/Atom
-8.2366 eV
Corrected Energy
-103.7549 eV
-103.7549 eV = -98.8389 eV (uncorrected energy) - 4.9160 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)