material

Ba(MgPb)2

ID:

mp-20452

DOI:

10.17188/1195572


Tags: High pressure experimental phase Barium magnesium lead (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
Non-magnetic
Formation Energy / Atom
-0.373 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
6.34 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.000 227.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.009 328.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.011 126.4
TiO2 (mp-390) <1 1 1> <1 0 1> 0.013 269.9
Au (mp-81) <1 0 0> <0 0 1> 0.014 227.6
C (mp-66) <1 1 1> <0 0 1> 0.015 177.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.015 202.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.015 177.0
AlN (mp-661) <1 0 0> <1 0 0> 0.017 62.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.019 265.4
SiC (mp-11714) <0 0 1> <1 1 0> 0.019 265.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.019 126.4
SiC (mp-8062) <1 1 1> <1 1 0> 0.019 265.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.020 312.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.021 354.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.022 269.9
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.023 177.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.023 187.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.023 202.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.024 202.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.024 227.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.033 265.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.033 177.0
AlN (mp-661) <0 0 1> <1 1 0> 0.033 177.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.040 328.8
C (mp-66) <1 0 0> <0 0 1> 0.041 25.3
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.043 202.4
Mg (mp-153) <1 0 0> <1 0 0> 0.043 250.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.044 202.3
C (mp-66) <1 1 0> <1 0 0> 0.044 125.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.044 88.5
AlN (mp-661) <1 1 0> <1 0 1> 0.046 135.0
Ag (mp-124) <1 0 0> <0 0 1> 0.047 227.6
GaN (mp-804) <1 0 0> <1 0 0> 0.052 250.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.061 312.8
BN (mp-984) <0 0 1> <0 0 1> 0.066 177.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.066 126.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.067 328.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.068 312.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.068 151.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.075 265.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.085 177.0
WS2 (mp-224) <1 0 1> <0 0 1> 0.085 227.6
C (mp-48) <1 0 0> <1 0 0> 0.085 250.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.087 126.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.089 126.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.091 265.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.097 187.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.097 202.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.098 177.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 24 20 0 0 0
24 52 20 0 0 0
20 20 57 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
25.7 -9.6 -5.6 0 0 0
-9.6 25.7 -5.6 0 0 0
-5.6 -5.6 21.4 0 0 0
0 0 0 48.9 0 0
0 0 0 0 48.9 0
0 0 0 0 0 47.8
Shear Modulus GV
19 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2LiInAs2 (mp-505431) 0.7436 0.000 4
La3Cu4(P2O)2 (mp-6309) 0.5566 0.000 4
CaGa4 (mp-1976) 0.0143 0.000 2
YbGa4 (mp-1088) 0.0171 0.007 2
SrGa4 (mp-1827) 0.1449 0.000 2
SrIn4 (mp-22466) 0.0765 0.017 2
BaIn4 (mp-22687) 0.1168 0.000 2
Ca(ZnGe)2 (mp-13911) 0.0406 0.010 3
Ce(SnIr)2 (mp-21358) 0.0467 0.081 3
Eu(ZnGe)2 (mp-20771) 0.0517 0.012 3
Eu(PRh)2 (mp-8582) 0.0173 0.000 3
Li(CuP)2 (mp-7298) 0.0301 0.000 3
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 Ba_sv Pb_d
Final Energy/Atom
-2.8857 eV
Corrected Energy
-28.8574 eV
-28.8574 eV = -28.8574 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25338
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium magnesium lead (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)