material

B2S3

ID:

mp-866066

DOI:

10.17188/1311322


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
-0.730 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
  • 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:
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
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)