material

Bi

ID:

mp-23152

DOI:

10.17188/1199272


Tags: Bismuth

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
9.48 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]
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.003 191.0
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.004 330.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.008 347.9
C (mp-66) <1 0 0> <1 1 0> 0.009 191.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.010 164.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.016 238.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.021 95.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.021 191.0
PbS (mp-21276) <1 0 0> <1 1 0> 0.021 286.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.023 191.0
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.026 275.7
InP (mp-20351) <1 0 0> <1 1 0> 0.027 286.5
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.029 291.7
C (mp-66) <1 1 0> <1 0 1> 0.030 290.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.032 238.1
C (mp-48) <0 0 1> <0 0 1> 0.036 164.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.038 274.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.044 219.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.048 219.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.057 286.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.058 164.8
MgO (mp-1265) <1 0 0> <1 1 0> 0.062 286.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.069 219.8
Mg (mp-153) <0 0 1> <0 0 1> 0.074 164.8
NaCl (mp-22862) <1 0 0> <1 1 1> 0.075 97.2
BN (mp-984) <0 0 1> <0 0 1> 0.082 238.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.083 347.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.084 55.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.086 290.5
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.091 97.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.093 330.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.096 219.8
CdS (mp-672) <1 0 1> <1 0 1> 0.099 290.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.105 219.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.110 91.6
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.117 286.5
Al (mp-134) <1 0 0> <1 1 1> 0.123 97.2
Al (mp-134) <1 1 0> <0 0 1> 0.133 91.6
Cu (mp-30) <1 1 0> <1 0 1> 0.133 290.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.134 128.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.134 293.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.134 238.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.138 164.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.139 164.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.141 275.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.143 286.5
Cu (mp-30) <1 0 0> <1 1 1> 0.145 194.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.150 91.6
AlN (mp-661) <1 0 1> <1 0 1> 0.152 232.4
Mg (mp-153) <1 0 0> <1 0 1> 0.155 290.5
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) 0.17, 0.01 0.37
(1011) 0.27, 0.02 0.59
(2131) 0.31, 0.02 0.04
(2112) 0.32, 0.02 0.00
(2241) 0.34, 0.02 0.00
(2021) 0.36, 0.02 0.00
(1120) 0.37, 0.02 0.00
(1121) 0.37, 0.02 0.00
(2130) 0.37, 0.02 0.00
(2132) 0.40, 0.03 0.00
(1012) 0.45, 0.03 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.24, 0.01

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 24 19 -6 0 0
24 68 19 6 0 0
19 19 30 0 0 0
-6 6 0 10 0 0
0 0 0 0 10 -6
0 0 0 0 -6 22
Compliance Tensor Sij (10-12Pa-1)
21.8 -6.6 -10 18.6 0 0
-6.6 21.8 -10 -18.6 0 0
-10 -10 47 0 0 0
18.6 -18.6 0 127.8 0 0
0 0 0 0 127.8 37.2
0 0 0 0 37.2 56.6
Shear Modulus GV
15 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
2.24
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Bi
Final Energy/Atom
-3.8827 eV
Corrected Energy
-7.7653 eV
-7.7653 eV = -7.7653 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 64704
  • 64705
  • 53797
  • 246663
  • 616519
  • 616526
  • 616527
  • 64703

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)