material

Sb

ID:

mp-7761

DOI:

10.17188/1282084

Warnings: [?]
  1. Volume change > 20.0%

Tags: Antimony - II, HP Antimony IV - HP

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
0.237 eV

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

Energy Above Hull / Atom
0.237 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
7.46 g/cm3

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

Decomposes To
Sb
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
Im3m [229]
Hall
-I 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> 0.000 162.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 162.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 24.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.004 24.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 60.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.006 74.5
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.006 283.7
C (mp-66) <1 0 0> <1 0 0> 0.006 114.6
C (mp-66) <1 1 0> <1 1 0> 0.006 162.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.007 229.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.010 81.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.010 99.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.011 81.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.012 162.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.013 114.6
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.013 222.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.014 129.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.014 182.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.016 129.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.022 71.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.025 129.0
Au (mp-81) <1 1 0> <1 1 0> 0.025 222.9
Ge (mp-32) <1 1 1> <1 1 1> 0.027 173.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.032 283.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.036 141.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.037 129.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.038 60.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.038 182.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.039 114.6
SiC (mp-7631) <1 1 1> <1 0 0> 0.039 243.6
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.040 304.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.040 162.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.040 100.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.041 162.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.041 229.3
TePb (mp-19717) <1 0 0> <1 1 0> 0.046 304.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.048 214.9
C (mp-48) <0 0 1> <1 1 1> 0.050 99.3
BN (mp-984) <1 0 1> <1 1 1> 0.053 223.4
InP (mp-20351) <1 0 0> <1 0 0> 0.053 71.6
Mg (mp-153) <0 0 1> <1 0 0> 0.059 157.6
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.059 283.7
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.059 141.8
SiC (mp-11714) <1 0 1> <1 1 0> 0.062 162.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.063 162.1
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.070 315.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.072 14.3
AlN (mp-661) <1 1 0> <1 1 0> 0.073 81.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.074 173.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.079 71.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 56 56 0 0 0
56 84 56 0 0 0
56 56 84 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
25 -10 -10 0 0 0
-10 25 -10 0 0 0
-10 -10 25 0 0 0
0 0 0 48.8 0 0
0 0 0 0 48.8 0
0 0 0 0 0 48.8
Shear Modulus GV
18 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
500
U Values
--
Pseudopotentials
VASP PAW: Sb
Final Energy/Atom
-3.8876 eV
Corrected Energy
-3.8876 eV
-3.8876 eV = -3.8876 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109038
  • 108182

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)