material

NaH4ClO2

ID:

mp-504600

DOI:

10.17188/1261831


Tags: High pressure experimental phase Hydrohalite Sodium chloride dihydrate

Material Details

Final Magnetic Moment
0.002 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
-1.541 eV

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

Energy Above Hull / Atom
0.028 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
1.59 g/cm3

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

Decomposes To
H2O + NaCl
Band Gap
4.923 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.000 65.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.000 201.8
GaAs (mp-2534) <1 1 1> <1 0 -1> 0.000 286.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 232.9
Ge (mp-32) <1 1 1> <1 0 -1> 0.001 286.8
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.001 309.9
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.002 237.2
ZnSe (mp-1190) <1 1 1> <1 0 -1> 0.002 286.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.005 112.1
Ni (mp-23) <1 1 0> <1 1 -1> 0.005 244.5
BN (mp-984) <1 0 1> <0 0 1> 0.006 263.3
Ag (mp-124) <1 0 0> <1 1 0> 0.007 155.2
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.007 309.9
AlN (mp-661) <1 1 1> <1 1 0> 0.009 310.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.009 197.4
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.010 215.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.011 329.1
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.012 309.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.012 271.2
KP(HO2)2 (mp-23959) <0 1 1> <1 0 -1> 0.012 215.1
Au (mp-81) <1 0 0> <1 1 0> 0.012 155.2
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.017 305.5
C (mp-48) <0 0 1> <1 1 0> 0.018 232.9
CdWO4 (mp-19387) <0 0 1> <1 1 -1> 0.020 244.5
Cu (mp-30) <1 1 0> <1 0 1> 0.020 112.1
C (mp-66) <1 1 0> <1 0 -1> 0.020 71.7
BN (mp-984) <1 1 1> <0 1 0> 0.020 309.9
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.021 232.4
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.021 215.1
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.022 65.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.022 348.6
Mg (mp-153) <1 0 0> <0 1 0> 0.024 271.2
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.024 118.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.024 271.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.024 112.1
C (mp-48) <1 0 0> <1 0 -1> 0.024 286.8
Si (mp-149) <1 0 0> <1 1 1> 0.025 118.6
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.025 229.1
WS2 (mp-224) <0 0 1> <0 1 1> 0.025 229.1
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.026 309.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.026 193.7
Mg (mp-153) <0 0 1> <0 1 1> 0.026 229.1
Al (mp-134) <1 1 1> <0 1 1> 0.028 305.5
CdS (mp-672) <0 0 1> <0 1 0> 0.029 271.2
WS2 (mp-224) <1 0 0> <0 1 0> 0.029 271.2
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.030 329.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.030 286.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.031 201.8
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.031 229.1
AlN (mp-661) <1 0 0> <0 0 1> 0.031 329.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 14 13 0 1 0
14 32 12 0 -2 0
13 12 31 0 -0 0
0 0 0 6 0 1
1 -2 -0 0 7 0
0 0 0 1 0 9
Compliance Tensor Sij (10-12Pa-1)
43 -15.3 -11.9 0 -12 0
-15.3 41.7 -9.6 0 11.3 0
-11.9 -9.6 41.1 0 2.7 0
0 0 0 167.8 0 -24.1
-12 11.3 2.7 0 146.9 0
0 0 0 -24.1 0 112.2
Shear Modulus GV
8 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgH8O5 (mp-769295) 0.6062 0.079 3
MoH4O5 (mp-625723) 0.5523 0.081 3
NaH9O5 (mp-505077) 0.5827 0.014 3
Na2H16O9 (mp-505185) 0.5989 0.009 3
ReO3F (mp-573051) 0.6176 0.000 3
FeH8(ClO2)2 (mp-743178) 0.4626 0.050 4
KY(H2N)4 (mp-758742) 0.4984 0.000 4
NaH4BrO2 (mp-23674) 0.2675 0.021 4
RbCa(H2N)3 (mp-696329) 0.6115 0.000 4
NaH4IO2 (mp-696512) 0.5166 0.015 4
VF5 (mp-765949) 0.6635 0.014 2
VF5 (mp-765932) 0.6792 0.010 2
VF4 (mp-765926) 0.6675 0.058 2
ZrCl4 (mp-569175) 0.6539 0.000 2
VF5 (mp-765783) 0.6783 0.009 2
CsNa2H4Cl3O2 (mp-721697) 0.6434 0.019 5
KMnH4Cl3O2 (mp-743617) 0.7145 0.000 5
LiCuH4Cl3O2 (mp-722280) 0.6804 0.007 5
NaH4CNO2 (mp-706281) 0.6174 0.159 5
Na2GeH16Se3O8 (mp-722266) 0.6508 0.018 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: Na_pv Cl O H
Final Energy/Atom
-4.5403 eV
Corrected Energy
-150.9074 eV
-150.9074 eV = -145.2891 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2313
Submitted by
User remarks:
  • High pressure experimental phase
  • Hydrohalite
  • Sodium chloride dihydrate

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)