material

Bi

ID:

mp-568610

DOI:

10.17188/1274544


Tags: Bismuth - HP, V

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
0.137 eV

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

Energy Above Hull / Atom
0.137 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
10.95 g/cm3

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

Decomposes To
Bi
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%)

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]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 110.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.001 192.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.002 63.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.003 270.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.004 247.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.005 67.5
C (mp-66) <1 0 0> <1 0 0> 0.011 63.6
C (mp-48) <0 0 1> <1 1 1> 0.015 110.2
Cu (mp-30) <1 1 0> <1 1 0> 0.016 202.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.017 63.6
BN (mp-984) <1 0 1> <1 1 0> 0.025 179.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.027 79.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 15.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.029 143.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.031 202.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.032 269.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.035 159.0
InP (mp-20351) <1 0 0> <1 0 0> 0.037 143.1
InP (mp-20351) <1 1 0> <1 1 0> 0.040 202.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.044 63.6
CdS (mp-672) <1 0 0> <1 1 0> 0.055 202.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.057 254.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.064 90.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.066 206.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.068 190.8
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.070 165.3
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.072 330.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.082 286.2
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.082 286.2
TiO2 (mp-390) <1 0 0> <1 1 1> 0.087 110.2
BN (mp-984) <1 1 0> <1 0 0> 0.087 333.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.089 143.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.092 359.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.094 159.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.096 202.4
Ge (mp-32) <1 1 1> <1 0 0> 0.099 286.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.101 254.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.101 247.4
Ag (mp-124) <1 1 1> <1 0 0> 0.104 238.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.107 292.3
C (mp-48) <1 1 0> <1 0 0> 0.107 270.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.109 157.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.109 269.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.109 238.5
CdS (mp-672) <1 1 1> <1 0 0> 0.112 206.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.118 202.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.119 159.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.120 143.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.129 238.5
CdS (mp-672) <1 1 0> <1 1 0> 0.131 202.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
61 50 50 0 0 0
50 61 50 0 0 0
50 50 61 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
62.4 -28.1 -28.1 0 0 0
-28.1 62.4 -28.1 0 0 0
-28.1 -28.1 62.4 0 0 0
0 0 0 43.7 0 0
0 0 0 0 43.7 0
0 0 0 0 0 43.7
Shear Modulus GV
16 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
2.86
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Bi
Final Energy/Atom
-3.7457 eV
Corrected Energy
-3.7457 eV
-3.7457 eV = -3.7457 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52725

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)