material

Na2CS3

ID:

mp-28810

DOI:

10.17188/1202864


Tags: High pressure experimental phase Disodium trithiocarbonate - beta

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
-0.809 eV

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

Energy Above Hull / Atom
0.094 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
1.91 g/cm3

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

Decomposes To
NaS + NaS2 + C
Band Gap
1.215 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
C2/c [15]
Hall
-C 2yc
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <0 0 1> 325.0
AlN (mp-661) <1 0 1> <1 0 -1> 71.7
AlN (mp-661) <1 1 1> <1 0 1> 290.8
AlN (mp-661) <1 1 0> <0 0 1> 325.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 55.2
GaN (mp-804) <0 0 1> <1 0 -1> 71.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 325.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 325.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 165.5
GaN (mp-804) <1 0 0> <1 0 0> 165.5
GaN (mp-804) <1 1 1> <0 1 0> 251.3
KCl (mp-23193) <1 1 0> <1 0 -1> 287.0
DyScO3 (mp-31120) <0 1 1> <1 0 -1> 215.2
DyScO3 (mp-31120) <1 0 1> <0 1 0> 167.5
KCl (mp-23193) <1 0 0> <1 0 0> 165.5
CdS (mp-672) <0 0 1> <1 0 -1> 215.2
CdS (mp-672) <1 0 0> <0 0 1> 260.0
LiF (mp-1138) <1 1 0> <0 0 1> 260.0
Te2W (mp-22693) <0 0 1> <1 0 0> 110.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 65.0
Te2Mo (mp-602) <0 0 1> <1 0 -1> 143.5
Te2W (mp-22693) <1 0 0> <1 0 1> 96.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 275.9
TePb (mp-19717) <1 0 0> <1 0 0> 165.5
TePb (mp-19717) <1 1 0> <1 0 1> 290.8
Ag (mp-124) <1 0 0> <0 0 1> 260.0
Ag (mp-124) <1 1 0> <1 0 0> 220.7
Ag (mp-124) <1 1 1> <0 1 1> 212.1
BN (mp-984) <0 0 1> <0 1 0> 251.3
BN (mp-984) <1 0 0> <1 0 -1> 215.2
BN (mp-984) <1 0 1> <0 0 1> 260.0
BN (mp-984) <1 1 1> <1 0 0> 275.9
MoS2 (mp-1434) <1 0 0> <1 0 0> 275.9
MoS2 (mp-1434) <1 0 1> <1 0 0> 275.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 -1> 215.2
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 251.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 220.7
LiGaO2 (mp-5854) <1 0 0> <1 0 -1> 71.7
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 96.9
SiC (mp-7631) <1 0 1> <1 0 0> 331.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 325.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 65.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 220.7
SiC (mp-7631) <0 0 1> <1 0 -1> 215.2
TiO2 (mp-2657) <0 0 1> <1 0 -1> 215.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 290.8
MgO (mp-1265) <1 0 0> <0 1 0> 251.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 260.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 331.1
TiO2 (mp-2657) <1 1 0> <1 0 1> 96.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 9 13 0 -0 0
9 29 8 0 -2 0
13 8 25 0 -5 0
0 0 0 4 0 0
-0 -2 -5 0 9 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
105.7 -19.9 -56.3 0 -31.1 0
-19.9 42.2 -1 0 9.3 0
-56.3 -1 78.8 0 38.5 0
0 0 0 269.5 0 -20.3
-31.1 9.3 38.5 0 128.5 0
0 0 0 -20.3 0 200.1
Shear Modulus GV
6 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaSrBO3 (mp-556695) 0.7448 0.000 4
KNa2BO3 (mp-8263) 0.7075 0.000 4
SrLiBS3 (mp-557962) 0.6574 0.001 4
RbMgBO3 (mp-1020633) 0.7122 0.000 4
NaHCO2 (mp-23684) 0.5594 0.086 4
K3BS3 (mp-29975) 0.6535 0.000 3
Ba3CrN3 (mp-12905) 0.6490 0.000 3
Cs3GaO3 (mp-772181) 0.6683 0.042 3
Rb3BS3 (mp-29977) 0.6349 0.000 3
Tl2CS3 (mp-557251) 0.5227 0.085 3
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 Na_pv S
Final Energy/Atom
-4.5156 eV
Corrected Energy
-58.1685 eV
-58.1685 eV = -54.1877 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73094
Submitted by
User remarks:
  • High pressure experimental phase
  • Disodium trithiocarbonate - beta

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)