material

Ba2MgH6

ID:

mp-643370

DOI:

10.17188/1280299


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
-0.532 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
3.91 g/cm3

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

Decomposes To
Stable
Band Gap
2.886 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

Band Structure

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

sign indicates spin ↑ ↓

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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 199.4
Mg (mp-153) <0 0 1> <0 0 1> 0.000 114.0
Ni (mp-23) <1 1 1> <0 0 1> 0.001 85.5
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.002 90.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 199.4
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.003 160.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 199.4
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.005 77.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 199.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 114.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 114.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.011 182.4
BN (mp-984) <0 0 1> <0 0 1> 0.012 114.0
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.012 260.6
MgO (mp-1265) <1 0 0> <1 0 1> 0.012 270.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.013 199.4
Al (mp-134) <1 1 1> <0 0 1> 0.015 28.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.015 199.4
GaSe (mp-1943) <1 0 1> <1 0 0> 0.016 208.5
C (mp-48) <1 0 1> <1 1 1> 0.017 160.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.019 28.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.019 28.5
C (mp-48) <1 0 0> <1 1 1> 0.019 213.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.020 130.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.021 270.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.023 199.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.026 182.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.032 270.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.033 28.5
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.034 213.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.035 199.4
C (mp-48) <0 0 1> <0 0 1> 0.038 85.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.040 28.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.041 28.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.041 256.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.043 130.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.047 114.0
Al (mp-134) <1 0 0> <1 0 1> 0.048 115.8
Ni (mp-23) <1 0 0> <0 0 1> 0.051 199.4
BN (mp-984) <1 0 1> <1 1 1> 0.052 160.1
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.053 213.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.055 338.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.055 182.4
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.056 193.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.058 130.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.067 154.4
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.070 208.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.071 270.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.072 182.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.075 115.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 15 19 -8 0 0
15 83 19 8 0 0
19 19 70 0 0 0
-8 8 0 29 0 0
0 0 0 0 29 -8
0 0 0 0 -8 34
Compliance Tensor Sij (10-12Pa-1)
13.5 -2.1 -3.1 4.1 0 0
-2.1 13.5 -3.1 -4.1 0 0
-3.1 -3.1 15.8 0 0 0
4.1 -4.1 0 36.3 0 0
0 0 0 0 36.3 8.2
0 0 0 0 8.2 31.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2IrF6 (mp-11174) 0.4782 0.000 3
K2PdF6 (mp-7979) 0.3736 0.000 3
Sr2MgH6 (mp-644225) 0.2521 0.006 3
Eu2MgH6 (mp-644292) 0.3465 0.000 3
K2PtF6 (mp-3821) 0.3921 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: Ba_sv Mg_pv H
Final Energy/Atom
-3.2975 eV
Corrected Energy
-29.6771 eV
-29.6771 eV = -29.6771 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)