material

HgBi3

ID:

mp-981390

DOI:

10.17188/1316344


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
0.144 eV

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

Energy Above Hull / Atom
0.144 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
11.29 g/cm3

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

Decomposes To
Hg + 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
Pm3m [221]
Hall
-P 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 ↑ ↓

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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 170.2
AlN (mp-661) <1 0 0> <1 0 0> 122.8
AlN (mp-661) <1 0 1> <1 0 0> 270.2
GaAs (mp-2534) <1 0 0> <1 0 0> 319.3
GaAs (mp-2534) <1 1 1> <1 1 1> 170.2
GaN (mp-804) <1 0 0> <1 0 0> 294.8
GaN (mp-804) <1 1 0> <1 1 0> 173.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 172.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 139.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 104.2
KCl (mp-23193) <1 1 1> <1 1 1> 297.8
AlN (mp-661) <0 0 1> <1 0 0> 196.5
AlN (mp-661) <1 1 0> <1 0 0> 221.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 277.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 122.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 319.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 122.8
GaAs (mp-2534) <1 1 0> <1 1 0> 139.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 196.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 122.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 69.5
CdS (mp-672) <0 0 1> <1 0 0> 270.2
GaN (mp-804) <0 0 1> <1 1 1> 170.2
GaN (mp-804) <1 0 1> <1 1 1> 212.7
GaN (mp-804) <1 1 1> <1 0 0> 122.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 270.2
KCl (mp-23193) <1 0 0> <1 0 0> 196.5
Te2W (mp-22693) <0 0 1> <1 1 0> 173.7
Te2W (mp-22693) <0 1 1> <1 0 0> 294.8
TePb (mp-19717) <1 0 0> <1 0 0> 221.1
TePb (mp-19717) <1 1 1> <1 1 1> 297.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 277.9
DyScO3 (mp-31120) <1 0 1> <1 1 0> 277.9
InAs (mp-20305) <1 0 0> <1 0 0> 196.5
InAs (mp-20305) <1 1 0> <1 1 0> 104.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 139.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 170.2
KTaO3 (mp-3614) <1 1 1> <1 1 0> 139.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 172.0
Te2Mo (mp-602) <1 0 0> <1 1 1> 212.7
Ag (mp-124) <1 1 0> <1 1 0> 69.5
Ag (mp-124) <1 1 1> <1 0 0> 147.4
CdS (mp-672) <1 0 0> <1 0 0> 147.4
CdS (mp-672) <1 0 1> <1 0 0> 368.5
CdS (mp-672) <1 1 0> <1 1 0> 104.2
LiF (mp-1138) <1 0 0> <1 0 0> 221.1
LiF (mp-1138) <1 1 0> <1 1 0> 69.5
LiF (mp-1138) <1 1 1> <1 1 0> 139.0
GaSe (mp-1943) <0 0 1> <1 0 0> 343.9
Te2W (mp-22693) <0 1 0> <1 1 1> 212.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 51 51 0 0 0
51 44 51 0 0 0
51 51 44 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
-95.4 51.1 51.1 0 0 0
51.1 -95.4 51.1 0 0 0
51.1 51.1 -95.4 0 0 0
0 0 0 145.2 0 0
0 0 0 0 145.2 0
0 0 0 0 0 145.2
Shear Modulus GV
3 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
-33 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
-15 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
-5.42
Poisson's Ratio
0.67

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
Fe3Sn (mp-22461) 0.0000 0.092 2
NaHo3 (mp-976319) 0.0000 0.322 2
HfOs3 (mp-1007693) 0.0000 0.249 2
TaIr3 (mp-265) 0.0000 0.000 2
GaFe3 (mp-19870) 0.0000 0.000 2
H2 (mp-634659) 0.0000 0.000 1
Sn (mp-1022725) 0.0000 0.061 1
Sr (mp-76) 0.0000 0.000 1
Ni (mp-1056486) 0.0000 0.000 1
Cd (mp-1096861) 0.0000 0.014 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: Hg Bi
Final Energy/Atom
-2.8560 eV
Corrected Energy
-11.4240 eV
-11.4240 eV = -11.4240 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)