material

Na2SO4

ID:

mp-4770

DOI:

10.17188/1208392


Tags: Disodium sulfate(VI) Diodium sulfate(VI) Disodium sulfate(VI) - V Thenardite

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
-2.323 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
2.56 g/cm3

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

Decomposes To
Stable
Band Gap
4.981 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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 2895 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
GaTe (mp-542812) <1 0 1> <0 1 0> 0.002 295.8
Ni (mp-23) <1 0 0> <0 0 1> 0.004 295.4
InP (mp-20351) <1 0 0> <0 0 1> 0.005 177.2
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.008 221.9
Au (mp-81) <1 1 0> <0 1 0> 0.012 74.0
Ag (mp-124) <1 1 0> <0 1 0> 0.020 74.0
WS2 (mp-224) <0 0 1> <0 1 1> 0.022 284.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.022 284.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.027 295.4
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.027 221.9
BN (mp-984) <1 1 0> <0 0 1> 0.027 236.3
C (mp-48) <0 0 1> <0 0 1> 0.028 295.4
C (mp-48) <1 0 0> <1 0 0> 0.038 248.1
PbSe (mp-2201) <1 1 0> <0 1 0> 0.038 221.9
AlN (mp-661) <1 0 0> <0 1 0> 0.039 221.9
BN (mp-984) <1 0 1> <0 1 1> 0.040 284.0
Ga2O3 (mp-886) <0 1 0> <0 1 1> 0.043 284.0
AlN (mp-661) <1 1 0> <0 1 0> 0.049 295.8
NaCl (mp-22862) <1 1 0> <1 0 1> 0.050 137.4
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.050 221.9
GaSb (mp-1156) <1 1 0> <0 1 0> 0.052 221.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.053 177.2
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.054 295.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.054 295.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.056 137.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.061 177.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.062 236.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.062 177.2
CdSe (mp-2691) <1 1 0> <0 1 0> 0.065 221.9
Au (mp-81) <1 0 0> <0 0 1> 0.067 177.2
Al (mp-134) <1 1 0> <1 0 1> 0.070 137.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.077 221.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.079 295.8
Ni (mp-23) <1 1 0> <0 0 1> 0.081 177.2
C (mp-66) <1 1 0> <0 0 1> 0.086 177.2
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.087 284.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.087 124.1
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.090 295.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.100 74.0
InP (mp-20351) <1 1 0> <0 1 0> 0.100 147.9
C (mp-66) <1 1 1> <0 0 1> 0.100 177.2
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.101 295.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.101 177.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.102 177.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.106 177.2
Ag (mp-124) <1 0 0> <0 0 1> 0.108 177.2
KCl (mp-23193) <1 1 1> <0 1 1> 0.111 284.0
BN (mp-984) <0 0 1> <0 1 1> 0.113 284.0
SiC (mp-8062) <1 1 0> <0 1 0> 0.118 221.9
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.118 94.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 17 24 0 0 0
17 103 29 0 0 0
24 29 77 0 0 0
0 0 0 24 0 0
0 0 0 0 20 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
17.1 -1.5 -4.8 0 0 0
-1.5 11 -3.7 0 0 0
-4.8 -3.7 15.9 0 0 0
0 0 0 42.1 0 0
0 0 0 0 49.7 0
0 0 0 0 0 65
Shear Modulus GV
24 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2SeO4 (mp-5141) 0.2481 0.000 3
Bi4(BO4)3 (mp-769052) 0.4799 0.081 3
Na2FeO4 (mp-775050) 0.5806 0.146 3
Na2MoO4 (mp-25068) 0.5061 0.018 3
Cd2SiO4 (mp-4530) 0.4409 0.000 3
Cd2H2SO6 (mp-634113) 0.6062 0.003 4
LiFePO4 (mp-763758) 0.5004 0.066 4
LiVPO4 (mp-763489) 0.3832 0.080 4
LiNiPO4 (mp-765817) 0.5361 0.072 4
Ca2Ga2Si(HO4)2 (mp-760729) 0.6979 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: O Na_pv S
Final Energy/Atom
-5.6120 eV
Corrected Energy
-85.5134 eV
-85.5134 eV = -78.5681 eV (uncorrected energy) - 6.9452 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2895
  • 30260
  • 27654
  • 28056
  • 81506
Submitted by
User remarks:
  • Diodium sulfate(VI)
  • Thenardite

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)