material

Ba(MgBi)2

ID:

mp-29209

DOI:

10.17188/1203582


Tags: Barium magnesium bismuth (1/2/2)

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
-0.607 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
5.70 g/cm3

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

Decomposes To
Stable
Band Gap
0.395 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 100049 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 147.5
C (mp-48) <0 0 1> <0 0 1> 0.000 21.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 273.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 84.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.002 285.3
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.011 231.3
Al (mp-134) <1 1 1> <0 0 1> 0.014 84.3
Cu (mp-30) <1 1 1> <0 0 1> 0.025 273.9
Mg (mp-153) <1 1 1> <0 0 1> 0.027 210.7
GaN (mp-804) <0 0 1> <0 0 1> 0.027 63.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.040 164.7
Au (mp-81) <1 1 1> <0 0 1> 0.041 273.9
Ni (mp-23) <1 0 0> <1 0 0> 0.057 123.6
Ni (mp-23) <1 1 1> <0 0 1> 0.057 21.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.067 63.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.067 329.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.069 142.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.088 337.1
Ag (mp-124) <1 1 1> <0 0 1> 0.095 273.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.099 285.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.103 214.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.111 329.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.115 252.9
Mg (mp-153) <1 0 0> <1 1 0> 0.121 285.3
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.123 285.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.123 252.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.125 231.8
InP (mp-20351) <1 0 0> <1 1 0> 0.128 71.3
GaN (mp-804) <1 1 1> <0 0 1> 0.130 210.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.135 142.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.135 189.6
Al (mp-134) <1 0 0> <0 0 1> 0.137 337.1
C (mp-48) <1 0 0> <0 0 1> 0.149 189.6
CdS (mp-672) <1 0 0> <0 0 1> 0.153 231.8
AlN (mp-661) <0 0 1> <1 0 0> 0.156 329.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.159 285.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.159 273.9
PbS (mp-21276) <1 0 0> <1 1 0> 0.161 71.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.166 316.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.173 164.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.182 273.9
Cu (mp-30) <1 0 0> <0 0 1> 0.183 231.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.185 285.3
AlN (mp-661) <1 0 0> <1 0 0> 0.191 123.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.191 168.6
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.201 323.8
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.201 285.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.202 82.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.204 142.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 18 18 -6 0 0
18 60 18 6 0 0
18 18 56 0 0 0
-6 6 0 22 0 0
0 0 0 0 22 -6
0 0 0 0 -6 21
Compliance Tensor Sij (10-12Pa-1)
20.4 -5.4 -4.8 7.2 0 0
-5.4 20.4 -4.8 -7.2 0 0
-4.8 -4.8 20.9 0 0 0
7.2 -7.2 0 49.6 0 0
0 0 0 0 49.6 14.4
0 0 0 0 14.4 51.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
17.70 0.00 0.00
0.00 17.70 0.00
0.00 0.00 15.87
Dielectric Tensor εij (total)
23.86 0.00 0.00
0.00 23.86 -0.00
0.00 -0.00 24.72
Polycrystalline dielectric constant εpoly
(electronic contribution)
17.09
Polycrystalline dielectric constant εpoly
(total)
24.15
Refractive Index n
4.13
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(MgSb)2 (mp-9567) 0.0813 0.000 3
Ba(AgS)2 (mp-8579) 0.1197 0.000 3
Mg(BeAs)2 (mp-865185) 0.0901 0.000 3
Mg(BeP)2 (mp-1017628) 0.0749 0.000 3
Sr(MnSb)2 (mp-2968) 0.1203 0.203 3
Li6Mn(FeO3)2 (mp-764386) 0.3808 0.040 4
LiFeCuS2 (mp-755288) 0.3231 0.262 4
Bi2O3 (mp-1017552) 0.2766 0.071 2
Pu2O3 (mp-21423) 0.3388 0.073 2
Ce2O3 (mp-2721) 0.3591 0.044 2
U2N3 (mp-973) 0.3717 0.013 2
Ce2O3 (mp-906096) 0.3718 0.044 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: Ba_sv Mg_pv Bi
Final Energy/Atom
-3.1840 eV
Corrected Energy
-15.9202 eV
-15.9202 eV = -15.9202 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100049
Submitted by
User remarks:
  • Barium magnesium bismuth (1/2/2)

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)