material

H2O

ID:

mp-697111

DOI:

10.17188/1285108


Tags: Dideuterium oxide Ice XI deuterated (KOH doped)

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
-1.391 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
0.96 g/cm3

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

Decomposes To
Stable
Band Gap
5.518 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic
  • 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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 34.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 68.6
C (mp-48) <0 0 1> <0 0 1> 0.000 68.6
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.000 293.3
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.000 224.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 68.6
C (mp-48) <1 0 1> <1 1 1> 0.001 220.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.001 168.3
SiC (mp-11714) <1 0 0> <1 1 1> 0.001 220.0
Si (mp-149) <1 1 0> <1 0 0> 0.002 168.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 103.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.002 146.6
Si (mp-149) <1 1 1> <0 0 1> 0.002 103.0
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.002 291.7
Te2W (mp-22693) <1 1 0> <1 0 0> 0.003 112.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 205.9
LaF3 (mp-905) <1 0 1> <1 0 0> 0.003 280.5
Si (mp-149) <1 0 0> <0 0 1> 0.004 240.2
Mg (mp-153) <1 0 1> <0 1 0> 0.004 226.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.004 240.2
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.004 162.0
LaF3 (mp-905) <1 0 0> <0 1 0> 0.005 162.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.005 280.5
Mg (mp-153) <0 0 1> <0 1 1> 0.005 236.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.005 274.5
Ni (mp-23) <1 1 1> <0 0 1> 0.005 274.5
Cu (mp-30) <1 1 1> <0 0 1> 0.006 68.6
GaN (mp-804) <1 0 1> <0 1 0> 0.006 226.9
AlN (mp-661) <1 0 1> <0 1 0> 0.007 162.0
MgO (mp-1265) <1 0 0> <0 1 0> 0.007 291.7
Mg (mp-153) <1 0 0> <0 1 1> 0.007 236.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.008 236.0
WS2 (mp-224) <0 0 1> <0 1 1> 0.008 236.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.008 240.2
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.008 137.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.009 308.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.009 205.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.009 274.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.010 274.5
SiC (mp-8062) <1 1 1> <0 1 1> 0.010 330.4
InP (mp-20351) <1 0 0> <0 1 0> 0.011 356.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.011 293.3
PbSe (mp-2201) <1 0 0> <0 1 0> 0.011 194.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.012 240.2
GaSb (mp-1156) <1 0 0> <0 1 0> 0.012 194.4
GaN (mp-804) <0 0 1> <0 1 0> 0.012 226.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.013 240.2
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.013 259.3
CdSe (mp-2691) <1 0 0> <0 1 0> 0.014 194.4
BN (mp-984) <1 0 0> <0 0 1> 0.014 137.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 10 10 0 0 0
10 25 11 0 0 0
10 11 28 0 0 0
0 0 0 7 0 0
0 0 0 0 6 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
41.8 -11.8 -11 0 0 0
-11.8 51.6 -16 0 0 0
-11 -16 46.6 0 0 0
0 0 0 145.4 0 0
0 0 0 0 164.2 0
0 0 0 0 0 152.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.06440 0.00000
0.00000 0.00000 0.00000 0.25305 0.00000 0.00000
-0.09291 -0.11471 -0.27257 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.27257 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: H O
Final Energy/Atom
-4.9617 eV
Corrected Energy
-62.3500 eV
-62.3500 eV = -59.5408 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 47199

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)