material

BaH6C2S2N2O3
ID:

mp-707729
DOI:

10.17188/1286455

Tags: Barium thiocyanate trihydrate

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
-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
H4CN2O + H6C(NO)2 + BaS2 + BaCO3 + H8S5N2 + C
Band Gap
4.176 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

Electronic Structure

Topological data for ICSD ID 32541 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu2SbO5 (mp-622628) 0.6785 1.175 3
SrH4O3 (mp-626727) 0.6872 0.006 3
KH5O3 (mp-676232) 0.7184 0.005 3
SrH4O3 (mp-626755) 0.7165 0.037 3
BaH4O3 (mp-626735) 0.6998 0.010 3
CsNa2(H5O3)3 (mp-733457) 0.7211 0.001 4
BaH9IO5 (mp-766855) 0.7376 0.010 4
CaH8(ClO2)2 (mp-721047) 0.7100 0.018 4
CaH4(N3O)2 (mp-695831) 0.7080 0.081 4
SrH9ClO5 (mp-541339) 0.6925 0.017 4
SrH6C2S2N2O3 (mp-707312) 0.6576 0.111 6
BaH2CSNClO (mp-643643) 0.6666 0.090 7
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
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv H C S N O
Final Energy/Atom
-5.8099 eV
Corrected Energy
-193.4939 eV
Uncorrected energy = -185.9159 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV Corrected energy = -193.4939 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 32541
Submitted by
User remarks:
  • Barium thiocyanate trihydrate

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)