material

Mg3Bi2
ID:

mp-569018
DOI:

10.17188/1274898

Tags: Magnesium bismuthide (3/2) Bismuth magnesium (2/3)

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
NM
Formation Energy / Atom
-0.197 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
5.67 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 659569 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

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

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 57.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 57.9
BN (mp-984) <1 0 1> <1 0 0> 0.007 140.7
Ge (mp-32) <1 0 0> <0 0 1> 0.009 366.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.012 251.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.012 270.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.014 154.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.015 77.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.016 160.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.017 309.0
Ni (mp-23) <1 0 0> <1 0 1> 0.019 160.5
Ge (mp-32) <1 1 1> <0 0 1> 0.021 57.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.021 309.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.022 127.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.022 281.4
AlN (mp-661) <1 0 1> <1 0 1> 0.024 160.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.030 140.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.033 251.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.035 135.2
SiC (mp-7631) <1 1 1> <1 0 0> 0.038 246.2
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.043 246.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.045 316.6
BN (mp-984) <0 0 1> <0 0 1> 0.050 135.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.050 316.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.054 57.9
Mg (mp-153) <1 0 0> <0 0 1> 0.058 251.0
Mg (mp-153) <1 0 1> <1 0 0> 0.061 281.4
AlN (mp-661) <1 0 0> <1 0 0> 0.062 140.7
AlN (mp-661) <1 1 0> <1 1 0> 0.062 243.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.063 182.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.063 316.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.067 309.0
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.068 127.8
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.068 255.6
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.068 255.6
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.069 80.3
Al (mp-134) <1 1 1> <0 0 1> 0.069 251.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.073 309.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.073 77.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.074 121.8
ZnO (mp-2133) <1 1 1> <1 0 1> 0.077 280.9
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.077 319.6
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.080 280.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.082 57.9
GaN (mp-804) <1 0 0> <0 0 1> 0.083 251.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.084 135.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.088 77.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.093 77.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.093 77.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.096 246.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
60 32 20 4 0 0
32 60 20 -4 0 0
20 20 67 0 0 0
4 -4 0 13 0 0
0 0 0 0 13 4
0 0 0 0 4 14
Compliance Tensor Sij (10-12Pa-1)
25.7 -13.2 -3.7 -11.5 0 0
-13.2 25.7 -3.7 11.5 0 0
-3.7 -3.7 17 0 0 0
-11.5 11.5 0 86.1 0 0
0 0 0 0 86.1 -23
0 0 0 0 -23 77.8
Shear Modulus GV
16 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CeAs2 (mp-8152) 0.1748 0.000 3
Ca(CdSb)2 (mp-7430) 0.1838 0.000 3
Yb(CdSb)2 (mp-9257) 0.1664 0.000 3
Li2CeP2 (mp-9912) 0.1815 0.000 3
Ca(CdAs)2 (mp-7067) 0.1934 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.3373 0.040 4
LiFeCuS2 (mp-755288) 0.3975 0.124 4
Mg3As2 (mp-7891) 0.2683 0.018 2
Bi2O3 (mp-1017552) 0.4535 0.071 2
Pu2O3 (mp-21423) 0.4398 0.073 2
Mg3Sb2 (mp-2646) 0.0814 0.000 2
Sc2O3 (mp-13060) 0.4640 0.132 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: Mg_pv Bi
Final Energy/Atom
-2.7129 eV
Corrected Energy
-13.5647 eV
-13.5647 eV = -13.5647 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 659569
  • 247911
Submitted by
User remarks:
  • Bismuth magnesium (2/3)

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)