material

Sb

ID:

mp-104

DOI:

10.17188/1187090


Tags: Antimony - I Antimony Antimony - nano-sized

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
0.000 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
6.36 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
R3m [166]
Hall
-R 3 2"
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 ↑ ↓

  • 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.001 116.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.001 158.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.003 349.7
TiO2 (mp-390) <0 0 1> <1 1 0> 0.005 87.0
CdS (mp-672) <0 0 1> <0 0 1> 0.006 199.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.006 260.9
Al (mp-134) <1 0 0> <1 1 0> 0.006 260.9
C (mp-66) <1 1 1> <0 0 1> 0.006 66.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 66.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.011 66.6
Cu (mp-30) <1 0 0> <1 1 0> 0.012 260.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.013 316.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.015 260.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.017 66.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.018 66.6
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.019 317.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.021 316.4
Mg (mp-153) <1 0 0> <1 1 1> 0.024 265.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.024 66.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.030 66.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.030 66.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.037 66.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.038 116.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.045 266.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.047 116.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.051 349.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.051 266.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.059 349.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.061 199.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.062 50.0
C (mp-66) <1 0 0> <0 0 1> 0.063 266.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.070 133.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.072 349.7
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.073 260.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.074 249.8
Al (mp-134) <1 1 0> <1 0 0> 0.077 301.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.079 301.2
BN (mp-984) <1 0 1> <0 0 1> 0.080 183.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.091 349.7
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.096 266.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.104 260.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.105 158.7
GaAs (mp-2534) <1 0 0> <1 1 0> 0.106 260.9
AlN (mp-661) <1 0 0> <1 0 1> 0.107 264.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.118 249.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.120 316.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.121 216.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.121 199.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.131 200.8
C (mp-48) <0 0 1> <0 0 1> 0.131 149.9
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 0.16, 0.01 0.38
(1011) 0.27, 0.02 0.61
(1012) 0.30, 0.02 0.00
(2131) 0.32, 0.02 0.01
(2241) 0.36, 0.02 0.00
(1120) 0.39, 0.02 0.00
(2021) 0.42, 0.03 0.00
(2130) 0.43, 0.03 0.00
(1121) 0.44, 0.03 0.00
(2112) 0.45, 0.03 0.00
(1010) 0.46, 0.03 0.00
(2132) 0.48, 0.03 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.23, 0.01

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 24 21 -17 -0 0
24 91 21 17 0 0
21 21 38 -0 -0 0
-17 17 -0 27 0 0
-0 0 -0 0 27 -17
0 0 0 0 -17 34
Compliance Tensor Sij (10-12Pa-1)
16.3 -5.5 -5.9 13.8 0 0
-5.5 16.3 -5.9 -13.8 0 0
-5.9 -5.9 33 0 0 0
13.8 -13.8 0 53.8 0 0
0 0 0 0 53.8 27.5
0 0 0 0 27.5 43.7
Shear Modulus GV
28 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
2.55
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sb
Final Energy/Atom
-4.1243 eV
Corrected Energy
-8.2487 eV
-8.2487 eV = -8.2487 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651488
  • 651489
  • 651490
  • 9859
  • 651492
  • 651491
  • 651497
  • 55402
  • 53795
  • 161493
  • 64695
  • 64696
  • 64697
  • 409754
  • 651498

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)