material

Cd(HO)2

ID:

mp-625094

DOI:

10.17188/1278298


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
-1.393 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
1.695 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material

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]
CdWO4 (mp-19387) <1 1 0> <1 1 -1> 0.003 246.4
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.003 303.2
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.007 141.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.009 161.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.009 222.3
Ge (mp-32) <1 1 0> <0 0 1> 0.010 141.5
Ni (mp-23) <1 1 0> <0 0 1> 0.010 121.3
CdWO4 (mp-19387) <0 1 0> <1 1 -1> 0.010 105.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.014 222.3
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.015 185.5
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.016 213.0
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.018 164.9
Te2Mo (mp-602) <1 0 1> <0 1 -1> 0.020 168.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.021 161.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.021 141.5
BN (mp-984) <0 0 1> <0 1 1> 0.022 175.0
NaCl (mp-22862) <1 1 1> <0 1 1> 0.022 280.0
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.023 175.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.023 161.5
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.024 226.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.025 94.8
PbS (mp-21276) <1 1 0> <1 -1 1> 0.025 202.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.026 222.3
TeO2 (mp-2125) <1 1 0> <0 1 -1> 0.026 294.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.026 226.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.026 262.8
LiGaO2 (mp-5854) <0 1 0> <0 1 -1> 0.027 231.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.033 141.5
CdWO4 (mp-19387) <1 0 0> <0 1 -1> 0.034 63.1
InP (mp-20351) <1 1 0> <1 -1 1> 0.034 202.6
TePb (mp-19717) <1 1 0> <1 1 -1> 0.034 246.4
CdTe (mp-406) <1 1 0> <1 1 -1> 0.035 246.4
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.036 226.7
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.036 245.0
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.037 201.9
SiC (mp-7631) <1 0 0> <0 1 0> 0.038 185.5
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.039 280.0
SiC (mp-11714) <1 0 0> <0 1 0> 0.039 61.8
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.040 268.0
InSb (mp-20012) <1 1 0> <1 1 -1> 0.040 246.4
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.041 221.1
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.043 213.0
C (mp-48) <0 0 1> <0 0 1> 0.043 121.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.043 158.0
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.044 175.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.044 101.1
SiC (mp-11714) <0 0 1> <0 1 1> 0.047 140.0
C (mp-66) <1 1 1> <0 1 1> 0.049 175.0
SiC (mp-7631) <0 0 1> <0 1 1> 0.049 140.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.050 60.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 46 38 1 0 -1
46 88 36 0 1 2
38 36 98 0 0 -2
1 0 0 14 -2 -0
0 1 0 -2 17 -1
-1 2 -2 -0 -1 22
Compliance Tensor Sij (10-12Pa-1)
17.3 -7.4 -4 -1.6 0.2 0.6
-7.4 16.4 -3.1 0.4 -0.9 -1.8
-4 -3.1 12.9 0.4 0.2 1.5
-1.6 0.4 0.4 72 9.8 1.2
0.2 -0.9 0.2 9.8 60.3 2
0.6 -1.8 1.5 1.2 2 46.2
Shear Modulus GV
21 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.31460 -0.21531 0.02632 -0.05017 -0.09446 0.07427
0.07427 -0.04122 0.37672 0.05309 -0.05017 -0.21531
-0.09446 0.05309 -0.04644 0.37672 0.02632 -0.05017
Piezoelectric Modulus ‖eijmax
0.45716 C/m2
Crystallographic Direction vmax
-0.38739
0.53923
-0.74777

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.42 0.05 -0.01
0.05 3.49 0.01
-0.01 0.01 3.50
Dielectric Tensor εij (total)
7.80 0.56 0.09
0.56 7.89 -0.01
0.09 -0.01 8.96
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.16
Polycrystalline dielectric constant εpoly
(total)
1.16
Refractive Index n
1.08
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La(HO)3 (mp-772193) 0.5499 0.064 3
Re2Cl7O3 (mp-672376) 0.5534 0.007 3
OsO3F2 (mp-28845) 0.5535 0.001 3
OsO2F3 (mp-557705) 0.5487 0.022 3
ReO2F3 (mp-555704) 0.5190 0.000 3
KRe4O8F13 (mp-774754) 0.6826 0.002 4
Cd2H3ClO3 (mp-24015) 0.4874 0.000 4
CsRe3(O3F5)2 (mp-541867) 0.6766 0.000 4
Ba2Tl(HO)7 (mp-757586) 0.6376 0.000 4
Rb2Pu(Cl2O)2 (mp-1095062) 0.6630 0.000 4
TaF5 (mp-561197) 0.7284 0.000 2
VF5 (mp-765273) 0.7301 0.007 2
VF5 (mp-765241) 0.7348 0.005 2
VF5 (mp-765218) 0.7063 0.013 2
NbF5 (mp-18687) 0.6932 0.000 2
K3VC5N5O (mp-705009) 0.6177 0.277 5
PWC5Br3O5 (mp-683598) 0.7145 0.559 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: Cd H O
Final Energy/Atom
-4.5652 eV
Corrected Energy
-48.4616 eV
-48.4616 eV = -45.6524 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)