material

Sr2MgH6

ID:

mp-644225

DOI:

10.17188/1280408


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
-0.526 eV

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

Energy Above Hull / Atom
0.006 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
3.11 g/cm3

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

Decomposes To
SrMgH4 + SrH2
Band Gap
2.729 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 ↑ ↓

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]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 182.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 182.9
CdS (mp-672) <1 0 0> <1 0 0> 0.004 115.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.004 182.9
InP (mp-20351) <1 0 0> <1 1 0> 0.005 320.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.005 92.4
Mg (mp-153) <1 1 0> <1 0 0> 0.005 115.5
Mg (mp-153) <1 0 0> <1 1 0> 0.005 200.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.006 182.9
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.007 254.2
BN (mp-984) <0 0 1> <0 0 1> 0.008 104.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.008 161.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.010 138.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.011 244.1
Al (mp-134) <1 0 0> <1 0 1> 0.011 244.1
Mg (mp-153) <0 0 1> <0 0 1> 0.013 26.1
InP (mp-20351) <1 1 1> <0 0 1> 0.014 182.9
KCl (mp-23193) <1 0 0> <1 0 1> 0.016 244.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.016 78.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.016 161.7
C (mp-66) <1 1 0> <1 1 1> 0.018 143.4
GaN (mp-804) <1 1 1> <1 0 0> 0.020 92.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.023 120.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.027 346.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.028 138.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.030 300.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.032 26.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.032 26.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.037 161.7
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.038 244.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.040 52.2
PbS (mp-21276) <1 0 0> <1 1 0> 0.041 320.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.041 254.2
LaF3 (mp-905) <1 1 1> <1 0 1> 0.047 104.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.048 143.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.048 160.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.049 348.8
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.051 143.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.053 277.3
LaF3 (mp-905) <1 1 0> <1 0 1> 0.053 279.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.054 182.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.055 231.0
Ag (mp-124) <1 0 0> <1 0 0> 0.055 69.3
Ni (mp-23) <1 0 0> <1 0 0> 0.055 184.8
Au (mp-81) <1 1 0> <1 1 0> 0.058 200.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.058 184.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.060 115.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.060 277.3
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.061 280.1
Au (mp-81) <1 0 0> <1 0 0> 0.061 69.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 15 25 8 -0 -0
15 94 25 -8 0 -0
25 25 88 0 0 -0
8 -8 0 37 -0 0
-0 0 0 -0 37 8
-0 -0 -0 0 8 39
Compliance Tensor Sij (10-12Pa-1)
11.9 -1.3 -3 -2.7 0 0
-1.3 11.9 -3 2.7 0 0
-3 -3 13 0 0 0
-2.7 2.7 0 28 0 0
0 0 0 0 28 -5.4
0 0 0 0 -5.4 26.4
Shear Modulus GV
37 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs4TlSbCl12 (mp-650007) 0.7413 0.000 4
SF6 (mp-975) 0.7218 0.002 2
K2PdF6 (mp-7979) 0.4463 0.000 3
Ba2MgH6 (mp-643370) 0.2521 0.000 3
Eu2MgH6 (mp-644292) 0.2883 0.000 3
K2PtF6 (mp-3821) 0.4622 0.000 3
K2RhF6 (mp-8018) 0.4934 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: Sr_sv Mg_pv H
Final Energy/Atom
-3.2387 eV
Corrected Energy
-29.1480 eV
-29.1480 eV = -29.1480 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)