material

Mg(AlH4)2

ID:

mp-23709

DOI:

10.17188/1199676


Tags: Magnesium bis(tetrahydridoaluminate) Magnesium bis(alanate)

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
Unknown
Formation Energy / Atom
-0.130 eV

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

Energy Above Hull / Atom
0.028 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
1.00 g/cm3

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

Decomposes To
AlH3 + MgH2
Band Gap
4.364 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 ↑ ↓

  • 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]
Al (mp-134) <1 1 1> <1 0 1> 0.000 197.6
BN (mp-984) <0 0 1> <0 0 1> 0.000 71.1
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.000 219.1
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.000 126.5
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.001 221.3
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.001 197.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 1> 0.001 197.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.001 221.3
KCl (mp-23193) <1 0 0> <1 1 0> 0.001 164.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 23.7
ZnO (mp-2133) <0 0 1> <1 0 1> 0.001 197.6
InAs (mp-20305) <1 1 1> <1 0 1> 0.002 197.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 71.1
Mg (mp-153) <0 0 1> <0 0 1> 0.002 166.0
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.003 197.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.003 197.6
Al (mp-134) <1 0 0> <1 1 0> 0.003 164.3
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.004 197.6
C (mp-66) <1 1 1> <1 0 1> 0.005 197.6
CdS (mp-672) <0 0 1> <1 0 1> 0.005 197.6
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.005 284.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.006 94.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.006 221.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.006 142.3
WS2 (mp-224) <1 0 1> <1 1 0> 0.007 273.8
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.008 164.3
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.008 31.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.009 166.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 166.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 23.7
AlN (mp-661) <1 1 1> <1 0 0> 0.009 253.0
PbS (mp-21276) <1 0 0> <1 1 0> 0.011 109.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.011 221.3
Ni (mp-23) <1 1 0> <1 0 1> 0.012 158.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.012 118.6
GaN (mp-804) <1 1 1> <1 0 1> 0.013 276.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.013 308.3
InP (mp-20351) <1 1 0> <1 0 0> 0.014 253.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.014 166.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.014 221.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.014 126.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.014 126.5
LiF (mp-1138) <1 0 0> <1 1 0> 0.014 164.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.014 189.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.015 142.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.016 308.3
CdSe (mp-2691) <1 1 1> <1 0 1> 0.017 197.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.017 308.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.017 158.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.018 316.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 14 6 2 0 -0
14 37 6 -2 0 0
6 6 15 -0 0 0
2 -2 -0 4 0 0
-0 0 0 0 4 2
-0 0 0 0 2 12
Compliance Tensor Sij (10-12Pa-1)
33.3 -11.6 -8.8 -18.1 0 0
-11.6 33.3 -8.8 18.1 0 0
-8.8 -8.8 74.7 0 0 0
-18.1 18.1 0 255.1 0 0
0 0 0 0 255.1 -36.3
0 0 0 0 -36.3 89.7
Shear Modulus GV
8 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
2.14
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: H Mg_pv Al
Final Energy/Atom
-3.3123 eV
Corrected Energy
-36.4352 eV
-36.4352 eV = -36.4352 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155718
  • 246479
  • 165170
  • 152537
  • 152538
  • 152539

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)