material

Bi
ID:

mp-23157
DOI:

10.17188/1199277

Tags: High pressure experimental phase Bismuth - II (HP)

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
0.067 eV

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

Energy Above Hull / Atom
0.067 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
10.20 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 152.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 211.7
Al (mp-134) <1 0 0> <1 1 0> 211.7
SiO2 (mp-6930) <0 0 1> <1 0 -1> 326.3
Ga2O3 (mp-886) <1 1 0> <1 0 1> 220.7
AlN (mp-661) <0 0 1> <0 1 0> 195.5
DyScO3 (mp-31120) <1 1 1> <1 1 0> 211.7
BN (mp-984) <0 0 1> <1 0 -1> 81.6
Cu (mp-30) <1 1 0> <1 0 1> 55.2
AlN (mp-661) <1 0 0> <1 0 0> 63.1
BaTiO3 (mp-5986) <1 1 1> <1 1 -1> 231.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 357.8
PbSe (mp-2201) <1 1 0> <1 0 1> 55.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 174.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 282.4
TbScO3 (mp-31119) <1 1 1> <1 1 0> 211.7
LiF (mp-1138) <1 1 0> <1 0 0> 189.4
TiO2 (mp-390) <1 1 1> <1 1 0> 272.2
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 275.9
GaTe (mp-542812) <1 0 1> <1 0 0> 294.6
GaSb (mp-1156) <1 1 0> <1 0 1> 55.2
Ag (mp-124) <1 0 0> <1 0 0> 189.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 325.9
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 118.6
Si (mp-149) <1 0 0> <0 1 0> 325.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 131.1
ZnO (mp-2133) <1 1 0> <0 1 0> 152.1
SiC (mp-8062) <1 0 0> <0 1 0> 152.1
CdSe (mp-2691) <1 1 0> <1 0 1> 55.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 105.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 55.2
TePb (mp-19717) <1 1 0> <1 0 -1> 122.4
SiC (mp-7631) <1 0 0> <1 0 0> 189.4
Ge (mp-32) <1 1 0> <1 0 0> 189.4
SiC (mp-11714) <1 0 0> <1 0 0> 63.1
DyScO3 (mp-31120) <1 0 1> <1 1 0> 332.7
WSe2 (mp-1821) <1 0 0> <1 1 0> 151.2
TiO2 (mp-2657) <1 0 0> <1 1 -1> 138.6
YAlO3 (mp-3792) <1 1 0> <0 1 0> 282.4
SiC (mp-11714) <1 0 1> <0 0 1> 131.1
Au (mp-81) <1 0 0> <1 0 0> 189.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 302.5
YAlO3 (mp-3792) <1 0 1> <1 1 0> 242.0
TiO2 (mp-2657) <1 1 1> <0 1 1> 146.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 332.7
GaN (mp-804) <1 1 0> <0 1 0> 325.9
BaF2 (mp-1029) <1 1 1> <1 0 1> 275.9
BN (mp-984) <1 0 0> <1 0 0> 210.4
MgO (mp-1265) <1 1 0> <1 1 0> 181.5
Te2W (mp-22693) <0 1 0> <0 0 1> 218.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
64 33 16 0 -1 0
33 61 36 0 -4 0
16 36 86 0 -0 0
0 0 0 7 0 -0
-1 -4 -0 0 2 0
0 0 0 -0 0 7
Compliance Tensor Sij (10-12Pa-1)
22.3 -14.2 1.6 0 -16.9 0
-14.2 34.7 -11.4 0 57.7 0
1.6 -11.4 16 0 -18.4 0
0 0 0 144.4 0 3.3
-16.9 57.7 -18.4 0 575.5 0
0 0 0 3.3 0 144
Shear Modulus GV
12 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
6.56
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaO2 (mp-1062228) 0.7393 0.483 2
MnTe (mp-1079443) 0.7308 0.226 2
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: Bi
Final Energy/Atom
-3.8313 eV
Corrected Energy
-7.6627 eV
-7.6627 eV = -7.6627 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 653719
  • 409752
Submitted by
User remarks:
  • High pressure experimental phase
  • Bismuth - II (HP)

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)