material

BaH6C2S2N2O3
ID:

mp-707729
DOI:

10.17188/1286455

Tags: Barium thiocyanate trihydrate

Material Details

Final Magnetic Moment
0.004 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
-1.097 eV

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

Energy Above Hull / Atom
0.111 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
2.10 g/cm3

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

Decomposes To
BaS2 + H3N + H8S5N2 + H4CN2O + BaCO3 + C
Band Gap
4.109 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/m [12]
Hall
-C 2y
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%)

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]
LaAlO3 (mp-2920) <1 1 0> <1 0 -1> 251.1
AlN (mp-661) <0 0 1> <1 0 0> 307.4
AlN (mp-661) <1 0 0> <0 0 1> 222.3
AlN (mp-661) <1 1 0> <1 0 0> 307.4
CdS (mp-672) <1 0 1> <0 0 1> 296.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 307.4
TePb (mp-19717) <1 1 1> <1 0 1> 214.8
BN (mp-984) <0 0 1> <1 0 0> 307.4
CdTe (mp-406) <1 0 0> <1 0 0> 184.5
CdTe (mp-406) <1 1 0> <1 0 -1> 251.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 307.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 307.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 123.0
TiO2 (mp-2657) <0 0 1> <1 0 1> 107.4
TiO2 (mp-2657) <1 0 1> <1 0 -1> 251.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 296.4
C (mp-66) <1 1 1> <1 0 0> 307.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 307.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 307.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 307.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 123.0
GaP (mp-2490) <1 1 0> <0 0 1> 222.3
BaF2 (mp-1029) <1 1 0> <1 0 -1> 167.4
BaF2 (mp-1029) <1 1 1> <1 0 1> 214.8
GaN (mp-804) <1 0 0> <1 0 0> 307.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 307.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 307.4
InSb (mp-20012) <1 1 0> <1 0 -1> 251.1
PbSe (mp-2201) <1 0 0> <1 0 0> 123.0
KCl (mp-23193) <1 0 0> <1 0 0> 123.0
KCl (mp-23193) <1 1 0> <0 0 1> 296.4
KCl (mp-23193) <1 1 1> <1 0 1> 214.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 222.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 222.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 222.3
InAs (mp-20305) <1 0 0> <1 0 0> 184.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 245.9
KTaO3 (mp-3614) <1 1 0> <1 0 -1> 251.1
LiF (mp-1138) <1 0 0> <1 0 0> 245.9
Si (mp-149) <1 1 1> <1 0 0> 307.4
CdSe (mp-2691) <1 0 0> <1 0 0> 184.5
Te2W (mp-22693) <0 1 1> <0 0 1> 222.3
TePb (mp-19717) <1 0 0> <1 0 0> 123.0
TePb (mp-19717) <1 1 0> <0 0 1> 296.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 307.4
GaSe (mp-1943) <0 0 1> <1 0 0> 307.4
C (mp-48) <0 0 1> <1 0 0> 307.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 307.4
LiNbO3 (mp-3731) <0 0 1> <1 0 -1> 167.4
Al (mp-134) <1 0 0> <1 0 0> 245.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ba_sv H C S N O
Final Energy/Atom
-5.8061 eV
Corrected Energy
-192.6632 eV
-192.6632 eV = -185.7956 eV (uncorrected energy) - 6.8676 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 32541
Submitted by

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)