material

B2S3

ID:

mp-866066

DOI:

10.17188/1311322


Material Details

Final Magnetic Moment
-0.001 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
-0.730 eV

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

Energy Above Hull / Atom
0.098 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
1.95 g/cm3

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

Decomposes To
B2S3
Band Gap
1.524 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 232.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 232.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.002 127.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.004 127.1
Si (mp-149) <1 1 0> <1 0 0> 0.005 127.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.006 254.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.007 127.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.009 127.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.010 127.1
BN (mp-984) <0 0 1> <0 0 1> 0.027 103.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.030 309.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.030 335.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.031 77.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.034 180.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.045 180.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.046 180.5
Al (mp-134) <1 1 1> <0 0 1> 0.073 335.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.077 127.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.083 154.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.093 309.4
AlN (mp-661) <0 0 1> <0 0 1> 0.104 25.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.104 180.5
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.111 127.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.121 77.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.123 127.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.123 127.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.138 309.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.142 77.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.149 25.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.150 309.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.150 254.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.151 309.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.156 206.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.163 309.4
Si (mp-149) <1 0 0> <0 0 1> 0.163 206.3
Ni (mp-23) <1 1 1> <0 0 1> 0.167 335.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.171 309.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.172 180.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.179 309.4
Mg (mp-153) <1 0 1> <0 0 1> 0.198 283.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.232 309.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.247 77.4
Mg (mp-153) <0 0 1> <0 0 1> 0.250 25.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.252 77.4
InP (mp-20351) <1 1 1> <0 0 1> 0.254 180.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.257 128.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.270 309.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.274 283.6
SiC (mp-7631) <1 1 0> <1 0 0> 0.282 254.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.298 51.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 28 -1 0 -0 -0
28 148 -1 -0 0 -0
-1 -1 1 -0 0 0
0 -0 -0 0 -0 0
-0 0 0 -0 0 0
-0 -0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
7 -1.3 3.5 -0.3 0 0
-1.3 7 3.5 0.3 0 0
3.5 3.5 674.5 0 0 0
-0.3 0.3 0 2391.3 0 0
0 0 0 0 2391.3 -0.6
0 0 0 0 -0.6 16.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
194.67
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
C3N4 (mp-567885) 0.4951 0.138 2
C3N4 (mp-570572) 0.4365 0.138 2
C3N4 (mp-971683) 0.5131 0.111 2
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: B S
Final Energy/Atom
-5.4796 eV
Corrected Energy
-58.7768 eV
-58.7768 eV = -54.7960 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)