material

Na2CO3

ID:

mp-20495

DOI:

10.17188/1195628


Tags: Sodium carbonate - alpha, HT

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
-2.074 eV

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

Energy Above Hull / Atom
0.019 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
2.28 g/cm3

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

Decomposes To
Na2CO3
Band Gap
3.142 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 81004 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> -0.126 337.6
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.055 270.1
BN (mp-984) <1 0 1> <1 0 0> -0.032 101.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> -0.024 175.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> -0.019 175.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> -0.017 175.4
TeO2 (mp-2125) <1 0 1> <1 0 0> -0.010 236.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.010 337.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> -0.010 175.4
LiGaO2 (mp-5854) <1 0 1> <1 1 1> -0.003 316.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 289.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.000 116.9
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.000 124.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.000 236.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 168.6
SiC (mp-8062) <1 0 0> <1 0 1> 0.001 248.8
Ag (mp-124) <1 0 0> <1 0 1> 0.002 207.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.004 331.7
AlN (mp-661) <1 0 1> <1 1 0> 0.004 175.4
C (mp-48) <1 0 0> <1 0 1> 0.005 248.8
GaN (mp-804) <1 0 1> <1 0 0> 0.005 303.8
Mg (mp-153) <1 0 1> <1 0 0> 0.006 303.8
C (mp-66) <1 1 1> <0 0 1> 0.006 289.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 289.0
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.008 124.4
Ni (mp-23) <1 1 0> <1 0 1> 0.008 331.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.008 175.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.009 289.0
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.010 248.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.011 168.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.012 175.4
GaN (mp-804) <1 0 0> <1 0 0> 0.016 33.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.016 175.4
Mg (mp-153) <1 1 0> <0 0 1> 0.017 144.5
Te2W (mp-22693) <1 0 1> <1 0 0> 0.017 101.3
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.018 82.9
Mg (mp-153) <1 0 0> <1 0 0> 0.018 33.8
CsI (mp-614603) <1 0 0> <1 0 1> 0.019 124.4
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.019 165.9
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.024 248.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.025 116.9
C (mp-48) <1 0 1> <1 0 0> 0.028 101.3
GaN (mp-804) <0 0 1> <0 0 1> 0.029 168.6
WS2 (mp-224) <0 0 1> <1 0 1> 0.030 165.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.030 165.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.032 270.1
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.034 82.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.035 48.2
Mg (mp-153) <0 0 1> <1 0 1> 0.035 165.9
Ni (mp-23) <1 0 0> <1 0 1> 0.035 124.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 40 24 0 0 0
40 109 24 0 0 0
24 24 45 0 0 0
0 0 0 -18 0 0
0 0 0 0 -18 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
11.2 -3.2 -4.3 0 0 0
-3.2 11.2 -4.3 0 0 0
-4.3 -4.3 26.8 0 0 0
0 0 0 -56.7 0 0
0 0 0 0 -56.7 0
0 0 0 0 0 28.8
Shear Modulus GV
12 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
-1544 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
-766 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
-4.78
Poisson's Ratio
-1.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2CO3 (mp-4138) 0.6277 0.000 3
K2CO3 (mp-554072) 0.4281 0.002 3
K2CO3 (mp-3963) 0.6292 0.000 3
K2CO3 (mp-10662) 0.2513 0.007 3
CaCO3 (mp-560265) 0.6247 0.008 3
NaNiBO3 (mp-775986) 0.5705 0.056 4
NaMnBO3 (mp-776039) 0.5362 0.024 4
NaMgBO3 (mp-561536) 0.6565 0.006 4
NaSr4(BO3)3 (mp-560768) 0.6370 0.014 4
Eu3BWO9 (mp-566088) 0.6196 0.000 4
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: C O Na_pv
Final Energy/Atom
-6.1662 eV
Corrected Energy
-78.2078 eV
-78.2078 eV = -73.9940 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81008
  • 81007
  • 81009
  • 81010
  • 81004
  • 81011
  • 81012
  • 81006
  • 81013
  • 81005
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User remarks:
  • Sodium carbonate - alpha, HT

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)