material

H2O
ID:

mp-697111
DOI:

10.17188/1285108

Tags: Dideuterium oxide

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
NM
Formation Energy / Atom
-1.393 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

Electronic Structure

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]
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:
Visualize with ELATE
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 0
-11.8 51.6 -16.0 0 0 0
-11.0 -16.0 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)
-0.27069 -0.11439 -0.09236 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.05044
0.00000 0.00000 0.00000 0.00000 -0.06531 0.00000
Piezoelectric Modulus ‖eij‖max
0.30804 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
1.82 0.00 0.00
0.00 1.82 -0.00
0.00 -0.00 1.83
Dielectric Tensor εij (total)
2.89 0.00 0.00
0.00 2.67 -0.00
0.00 -0.00 3.35
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.82
Polycrystalline dielectric constant εpoly
(total)
2.97
Refractive Index n
1.35
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
H2O (mp-696735) 0.3511 0.019 2
H2O (mp-24043) 0.3870 0.025 2
H2O (mp-703459) 0.0767 0.001 2
H2O (mp-558958) 0.4772 0.034 2
Cl2O (mp-29537) 0.4932 0.000 2
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: H O
Final Energy/Atom
-4.9617 eV
Corrected Energy
-62.3490 eV
-62.3490 eV = -59.5399 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 47199
Submitted by
User remarks:
  • Ice XI deuterated (KOH doped)
  • Dideuterium oxide

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)