material

Sb

ID:

mp-10630

DOI:

10.17188/1187242


Tags: Antimony - metastable

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
0.321 eV

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

Energy Above Hull / Atom
0.321 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
7.35 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
Fm3m [225]
Hall
-F 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%)

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]
CdWO4 (mp-19387) <1 1 1> <1 0 0> -0.461 206.6
C (mp-48) <1 0 0> <1 0 0> -0.401 114.8
TiO2 (mp-2657) <1 0 0> <1 1 0> -0.296 97.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.231 162.3
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.228 129.8
InSb (mp-20012) <1 1 1> <1 0 0> -0.221 229.5
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.221 229.5
CdTe (mp-406) <1 1 1> <1 0 0> -0.216 229.5
MgF2 (mp-1249) <1 0 0> <1 1 0> -0.178 129.8
AlN (mp-661) <1 0 0> <1 0 0> -0.116 344.3
LiNbO3 (mp-3731) <1 0 0> <1 1 0> -0.076 292.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.067 344.3
SiC (mp-11714) <1 0 1> <1 0 0> -0.057 160.7
TiO2 (mp-390) <1 0 0> <1 0 0> -0.044 183.6
GaAs (mp-2534) <1 0 0> <1 1 1> -0.041 198.8
Ge (mp-32) <1 0 0> <1 1 1> -0.037 198.8
Mg (mp-153) <1 1 0> <1 0 0> -0.035 114.8
TiO2 (mp-390) <1 1 0> <1 1 0> -0.035 259.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.035 344.3
ZnSe (mp-1190) <1 0 0> <1 1 1> -0.033 198.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> -0.023 324.6
GdScO3 (mp-5690) <1 0 0> <1 1 1> -0.023 278.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.016 114.8
LiF (mp-1138) <1 0 0> <1 1 1> -0.014 198.8
Te2W (mp-22693) <1 1 1> <1 1 0> -0.010 227.2
TbScO3 (mp-31119) <1 0 0> <1 1 1> -0.009 278.3
AlN (mp-661) <1 1 1> <1 0 0> -0.009 114.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> -0.008 278.3
WSe2 (mp-1821) <1 0 0> <1 1 1> -0.008 198.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.008 160.7
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> -0.007 198.8
CdS (mp-672) <1 1 1> <1 0 0> -0.002 206.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> -0.000 229.5
C (mp-66) <1 0 0> <1 0 0> 0.002 114.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.002 114.8
Cu (mp-30) <1 1 1> <1 1 1> 0.004 159.0
GaSe (mp-1943) <1 1 1> <1 1 1> 0.005 119.3
C (mp-48) <0 0 1> <1 0 0> 0.007 183.6
Ni (mp-23) <1 1 1> <1 1 1> 0.009 278.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.010 292.1
Ag (mp-124) <1 1 0> <1 1 0> 0.015 97.4
Ag (mp-124) <1 1 1> <1 1 1> 0.016 119.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.017 129.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.017 159.0
Mg (mp-153) <1 0 0> <1 0 0> 0.018 183.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.020 159.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.020 357.1
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.020 278.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.020 119.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.024 275.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 70 70 0 0 0
70 34 70 0 0 0
70 70 34 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
-16.8 11.2 11.2 0 0 0
11.2 -16.8 11.2 0 0 0
11.2 11.2 -16.8 0 0 0
0 0 0 248.8 0 0
0 0 0 0 248.8 0
0 0 0 0 0 248.8
Shear Modulus GV
-5 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
-8.00
Poisson's Ratio
0.49

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Sb
Final Energy/Atom
-3.8032 eV
Corrected Energy
-3.8032 eV
-3.8032 eV = -3.8032 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52198

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)