material

SmB6

ID:

mp-6996

DOI:

10.17188/1285548


Tags: Samarium boride (1/6) Samarium octahedro-hexaboride

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
Unknown
Formation Energy / Atom
-0.455 eV

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

Energy Above Hull / Atom
0.000 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
5.11 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 216.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 152.7
C (mp-48) <0 0 1> <1 1 1> 0.000 205.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 216.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 88.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 152.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.004 88.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.005 264.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.006 205.8
C (mp-66) <1 1 1> <1 1 1> 0.009 88.2
C (mp-66) <1 1 0> <1 1 0> 0.009 72.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.010 216.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.012 152.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.013 305.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.013 216.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 152.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.018 216.0
Mg (mp-153) <1 1 1> <1 0 0> 0.024 271.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.025 205.8
Si (mp-149) <1 1 1> <1 1 1> 0.029 205.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.036 264.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.040 135.8
BN (mp-984) <0 0 1> <1 1 1> 0.041 88.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.041 135.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.044 152.7
C (mp-48) <1 1 1> <1 1 0> 0.044 168.0
GaN (mp-804) <0 0 1> <1 1 1> 0.055 117.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.063 88.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.070 339.4
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.071 220.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.071 96.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.073 72.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.075 216.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.081 152.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.090 152.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.092 305.5
AlN (mp-661) <1 1 0> <1 1 0> 0.093 216.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.104 88.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.106 216.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.110 240.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.117 312.0
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.124 264.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.127 152.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.134 96.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.147 322.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.152 216.0
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.155 235.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.158 216.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.159 216.0
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.166 117.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
464 30 30 0 0 0
30 464 30 0 0 0
30 30 464 -0 0 0
0 0 -0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.1 -0.1 0 0 0
-0.1 2.2 -0.1 0 0 0
-0.1 -0.1 2.2 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 17.9
Shear Modulus GV
120 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
2.56
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B Sm_3
Final Energy/Atom
-6.8539 eV
Corrected Energy
-47.9776 eV
-47.9776 eV = -47.9776 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615478
  • 615461
  • 615462
  • 615441
  • 615466
  • 615469
  • 615471
  • 248240
  • 248241
  • 248242
  • 248243
  • 615444
  • 615446
  • 615449
  • 615473
  • 602748
  • 615453
  • 615476

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)