material

LiMgH3

ID:

mp-23736

DOI:

10.17188/1199696


Tags: High pressure experimental phase Lithium magnesium hydride Lithium magnesium trihydride

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
-0.350 eV

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

Energy Above Hull / Atom
0.011 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
1.20 g/cm3

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

Decomposes To
MgH2 + LiH
Band Gap
4.049 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
R3c [161]
Hall
R 3 2"c
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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 21.3
Al (mp-134) <1 1 1> <0 0 1> 0.004 85.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 255.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.007 255.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.007 264.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.009 191.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.009 319.4
Ni (mp-23) <1 0 0> <1 0 0> 0.009 198.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.010 340.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.011 264.1
Mg (mp-153) <1 1 1> <0 0 1> 0.011 212.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.012 85.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.013 276.8
C (mp-48) <0 0 1> <0 0 1> 0.015 21.3
Al (mp-134) <1 0 0> <0 0 1> 0.015 340.7
GaN (mp-804) <1 1 1> <0 0 1> 0.019 212.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.023 276.8
C (mp-48) <1 0 0> <0 0 1> 0.023 191.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.027 340.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.027 85.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.027 85.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.030 276.8
Cu (mp-30) <1 0 0> <0 0 1> 0.034 234.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.036 198.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.036 340.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.036 330.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.040 255.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.043 198.0
Mg (mp-153) <0 0 1> <0 0 1> 0.046 276.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.046 276.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.048 208.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.048 85.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.048 255.5
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.049 277.5
Cu (mp-30) <1 1 1> <0 0 1> 0.052 276.8
AlN (mp-661) <1 0 0> <1 0 1> 0.053 138.7
GaN (mp-804) <0 0 1> <0 0 1> 0.054 63.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.055 276.8
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.058 228.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.063 340.7
Au (mp-81) <1 1 1> <0 0 1> 0.065 276.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.066 276.8
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.069 264.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.071 298.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.071 362.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.075 276.8
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.077 138.7
WS2 (mp-224) <1 0 0> <1 1 0> 0.079 228.7
Al (mp-134) <1 1 0> <0 0 1> 0.082 340.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.083 170.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 23 15 3 -0 -0
23 86 15 -3 0 -0
15 15 83 0 0 -0
3 -3 0 32 -0 0
-0 0 0 -0 32 3
-0 -0 -0 0 3 32
Compliance Tensor Sij (10-12Pa-1)
12.7 -3.1 -1.7 -1.4 0 0
-3.1 12.7 -1.7 1.4 0 0
-1.7 -1.7 12.7 0 0 0
-1.4 1.4 0 31.8 0 0
0 0 0 0 31.8 -2.8
0 0 0 0 -2.8 31.6
Shear Modulus GV
33 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.18

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.06687 0.00113
0.00113 -0.00113 0.00000 0.06687 0.00000 0.00000
0.06687 0.06687 0.19660 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.21816 C/m2
Crystallographic Direction vmax
-0.00000
-0.00001
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.93 0.00 0.00
0.00 3.93 0.00
0.00 0.00 3.96
Dielectric Tensor εij (total)
10.11 0.00 0.00
0.00 10.11 0.00
0.00 0.00 11.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.31
Polycrystalline dielectric constant εpoly
(total)
1.31
Refractive Index n
1.15
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2FeWO6 (mvc-5956) 0.3191 0.002 4
Mg2TiWO6 (mvc-5939) 0.2647 0.062 4
Li13Nb14ZnO42 (mp-768142) 0.3212 0.012 4
Li3Nb4FeO12 (mp-771984) 0.2860 0.041 4
Li3Nb4NiO12 (mp-772009) 0.2913 0.090 4
Sc2O3 (mp-755313) 0.1681 0.039 2
Yb3N2 (mp-864675) 0.1602 0.000 2
In2S3 (mp-22375) 0.1553 0.030 2
Ca3N2 (mp-1047) 0.1604 0.014 2
Fe2O3 (mp-24972) 0.1589 0.000 2
ZrCoO3 (mp-761293) 0.1102 0.092 3
NaCdF3 (mp-4360) 0.1162 0.000 3
TiCoO3 (mp-19424) 0.1399 0.000 3
CoSnO3 (mp-761574) 0.0469 0.036 3
LiMnF3 (mp-764337) 0.0852 0.037 3
Li4MnV2WO12 (mp-773239) 0.6186 0.091 5
Li4Fe2TeWO12 (mp-768021) 0.5138 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.6218 0.080 5
Li4NbTe2WO12 (mp-763988) 0.6165 0.073 5
Li4V2CrTeO12 (mp-775632) 0.6050 0.103 5
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: H Li_sv Mg_pv
Final Energy/Atom
-2.9961 eV
Corrected Energy
-29.9615 eV
-29.9615 eV = -29.9615 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181326
  • 159173
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium magnesium trihydride

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)