material

Sb

ID:

mp-80

DOI:

10.17188/1307891


Tags: Antimony - HP Antimony High pressure experimental phase

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
0.280 eV

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

Energy Above Hull / Atom
0.280 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
7.38 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 205.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 74.6
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 317.0
AlN (mp-661) <0 0 1> <0 0 1> 129.7
AlN (mp-661) <1 0 0> <1 0 1> 232.7
AlN (mp-661) <1 0 1> <0 0 1> 189.6
AlN (mp-661) <1 1 1> <1 1 1> 169.0
AlN (mp-661) <1 1 0> <1 0 0> 55.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 159.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 149.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 129.2
GaAs (mp-2534) <1 0 0> <0 0 1> 99.8
GaAs (mp-2534) <1 1 0> <1 1 0> 96.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 279.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 205.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 69.8
GaN (mp-804) <1 0 1> <1 1 0> 129.2
GaN (mp-804) <1 1 0> <1 0 0> 55.9
GaN (mp-804) <1 1 1> <1 0 0> 149.2
GaN (mp-804) <0 0 1> <0 0 1> 119.7
GaN (mp-804) <1 0 0> <1 0 0> 167.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 89.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 55.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 249.4
KCl (mp-23193) <1 0 0> <1 0 0> 205.1
KCl (mp-23193) <1 1 0> <0 0 1> 279.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 93.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 258.4
KCl (mp-23193) <1 1 1> <0 0 1> 69.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 32.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 186.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 129.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 161.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 139.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 226.1
InAs (mp-20305) <1 0 0> <1 0 1> 232.7
InAs (mp-20305) <1 1 0> <0 0 1> 269.4
InAs (mp-20305) <1 1 1> <0 0 1> 69.8
ZnSe (mp-1190) <1 1 1> <1 0 1> 275.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 99.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 96.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 179.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 199.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 189.6
CdS (mp-672) <1 0 1> <1 0 0> 167.8
CdS (mp-672) <0 0 1> <0 0 1> 189.6
CdS (mp-672) <1 0 0> <1 0 1> 84.6
CdS (mp-672) <1 1 0> <1 0 0> 149.2
CdS (mp-672) <1 1 1> <0 0 1> 309.3
LiF (mp-1138) <1 1 0> <1 1 0> 96.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 68 51 0 0 0
68 64 51 0 0 0
51 51 73 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
-106.5 123 -11.5 0 0 0
123 -106.5 -11.5 0 0 0
-11.5 -11.5 29.6 0 0 0
0 0 0 205 0 0
0 0 0 0 205 0
0 0 0 0 0 -459
Shear Modulus GV
4 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
-12 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
-4 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
-6.52
Poisson's Ratio
0.53

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMg14Cd (mp-1026799) 0.0154 0.013 3
LiMg14Sb (mp-1026784) 0.0196 0.064 3
Mg14CdGa (mp-1026447) 0.0180 0.014 3
Mg14AlSi (mp-1028210) 0.0193 0.049 3
NaMg6Cd (mp-1017287) 0.0162 0.058 3
Cr8Ni50Mo15W2 (mp-767372) 0.2674 0.030 4
CrFeCoNi (mp-1012640) 0.2080 0.060 4
CrFeCoNi (mp-1096923) 0.4098 0.132 4
Mg7Cd (mp-1016253) 0.0111 0.016 2
Re3Ni (mp-862604) 0.0108 0.000 2
LiMg15 (mp-1023493) 0.0091 0.011 2
Mg15Cd (mp-1023489) 0.0109 0.013 2
Mg2Sb (mp-1094541) 0.0038 0.260 2
Rb (mp-975129) 0.0058 0.005 1
Co (mp-987206) 0.0098 0.004 1
Tl (mp-82) 0.0032 0.000 1
Re (mp-8) 0.0032 0.000 1
Ag (mp-10597) 0.0109 0.012 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sb
Final Energy/Atom
-3.8475 eV
Corrected Energy
-7.6950 eV
-7.6950 eV = -7.6950 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651505
  • 52226
Submitted by
User remarks:
  • Antimony
  • High pressure experimental phase

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)