material

CaH4(ClO)2

ID:

mp-696166

DOI:

10.17188/1284965


Tags: Calcium chloride dihydrate High pressure experimental phase Sinjarite

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
-1.851 eV

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

Energy Above Hull / Atom
0.004 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
1.80 g/cm3

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

Decomposes To
H2O + CaCl2
Band Gap
5.282 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LiF (mp-1138) <1 0 0> <0 0 1> 134.5
LiF (mp-1138) <1 1 0> <0 1 0> 71.5
LiF (mp-1138) <1 1 1> <1 0 1> 205.0
Te2W (mp-22693) <0 1 0> <0 0 1> 269.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 269.0
Ag (mp-124) <1 0 0> <0 0 1> 313.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 179.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 224.2
AlN (mp-661) <0 0 1> <0 0 1> 179.3
AlN (mp-661) <1 0 0> <0 0 1> 224.2
AlN (mp-661) <1 0 1> <0 1 1> 253.2
Ag (mp-124) <1 1 0> <0 1 0> 71.5
Ag (mp-124) <1 1 1> <1 0 1> 205.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 102.5
AlN (mp-661) <1 1 0> <0 0 1> 313.8
CeO2 (mp-20194) <1 1 0> <1 0 1> 205.0
CeO2 (mp-20194) <1 1 1> <1 0 1> 102.5
GaSe (mp-1943) <0 0 1> <0 1 0> 214.6
GaSe (mp-1943) <1 0 0> <0 0 1> 134.5
GaSe (mp-1943) <1 0 1> <1 0 0> 276.5
GaAs (mp-2534) <1 0 0> <0 0 1> 134.5
GaAs (mp-2534) <1 1 0> <0 1 0> 143.1
BaF2 (mp-1029) <1 1 1> <1 0 1> 205.0
BN (mp-984) <0 0 1> <0 0 1> 269.0
BN (mp-984) <1 0 0> <0 0 1> 134.5
BN (mp-984) <1 0 1> <0 0 1> 313.8
BN (mp-984) <1 1 0> <0 0 1> 134.5
GaN (mp-804) <1 0 1> <0 1 1> 168.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 313.8
SiO2 (mp-6930) <1 0 1> <0 0 1> 313.8
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 253.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 214.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 313.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 224.2
DyScO3 (mp-31120) <1 0 0> <0 1 0> 143.1
DyScO3 (mp-31120) <1 0 1> <0 1 1> 168.8
InAs (mp-20305) <1 1 0> <0 1 0> 214.6
InAs (mp-20305) <1 1 1> <1 0 1> 205.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 134.5
ZnSe (mp-1190) <1 1 0> <0 1 0> 143.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 134.5
TeO2 (mp-2125) <0 1 0> <1 0 0> 276.5
TeO2 (mp-2125) <1 0 0> <0 1 0> 71.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 313.8
TeO2 (mp-2125) <1 1 0> <0 1 0> 286.1
SiC (mp-7631) <0 0 1> <0 0 1> 224.2
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 253.2
MgO (mp-1265) <1 0 0> <0 1 0> 71.5
MgO (mp-1265) <1 1 0> <0 0 1> 179.3
MgO (mp-1265) <1 1 1> <0 1 1> 253.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 12 16 0 0 0
12 46 14 0 0 0
16 14 31 0 0 0
0 0 0 5 0 0
0 0 0 0 12 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
52.1 -6 -24.5 0 0 0
-6 25.7 -8.2 0 0 0
-24.5 -8.2 48.2 0 0 0
0 0 0 190.1 0 0
0 0 0 0 86.7 0
0 0 0 0 0 287.9
Shear Modulus GV
8 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
1.54
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoH4O5 (mp-625723) 0.6884 0.081 3
H8PtO6 (mp-625113) 0.6718 0.084 3
Al(HO)3 (mp-626568) 0.7119 0.061 3
TeHO3 (mp-625657) 0.7105 0.021 3
H8PtO6 (mp-625208) 0.7074 0.062 3
FeH4(ClO)2 (mp-504883) 0.3855 0.000 4
MnH4(ClO)2 (mp-540676) 0.3896 0.000 4
MnH4(BrO)2 (mp-25047) 0.4182 0.000 4
CoH4(ClO)2 (mp-25491) 0.4244 0.000 4
MgH4(ClO)2 (mp-24336) 0.3673 0.000 4
CsNa2H4Cl3O2 (mp-721697) 0.6929 0.019 5
KMnH4Cl3O2 (mp-743617) 0.6375 0.000 5
Li2CrH8Cl5O4 (mp-770676) 0.6881 0.039 5
CuSb2H12(O3F4)2 (mp-553890) 0.6905 0.003 5
RbMnH4Cl3O2 (mp-25567) 0.5726 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: Ca_sv H Cl O
Final Energy/Atom
-4.7352 eV
Corrected Energy
-176.0856 eV
-176.0856 eV = -170.4673 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 960
Submitted by
User remarks:
  • Calcium chloride dihydrate
  • High pressure experimental phase
  • Sinjarite

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)