material

MgH2

ID:

mp-569051

DOI:

10.17188/1272778


Tags: Magnesium hydride - HP1

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
-0.239 eV

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

Energy Above Hull / Atom
0.040 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
1.61 g/cm3

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

Decomposes To
MgH2
Band Gap
2.353 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
Pca21 [29]
Hall
P 2c 2ac
Point Group
mm2
Crystal System
orthorhombic

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]
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.010 204.8
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.011 260.8
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.012 286.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.015 260.8
C (mp-48) <1 0 1> <0 1 0> 0.016 159.3
SiC (mp-11714) <1 0 0> <0 1 0> 0.018 250.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.019 244.0
TiO2 (mp-390) <1 1 1> <0 1 0> 0.022 273.1
AlN (mp-661) <0 0 1> <0 1 1> 0.022 127.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.023 250.3
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.024 127.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.024 354.1
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.024 127.1
CdS (mp-672) <0 0 1> <0 0 1> 0.024 244.0
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.028 276.0
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.028 276.0
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.028 163.0
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.029 289.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.031 321.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.031 332.7
InAs (mp-20305) <1 0 0> <0 1 1> 0.032 190.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.032 288.3
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.032 204.8
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.033 68.3
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.033 190.6
Ag (mp-124) <1 1 0> <1 0 1> 0.034 96.6
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.034 273.1
Te2W (mp-22693) <1 1 1> <1 0 1> 0.035 225.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.036 221.8
GaSe (mp-1943) <1 1 1> <1 1 1> 0.038 118.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.039 266.1
AlN (mp-661) <1 1 1> <1 0 1> 0.041 225.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.041 110.9
Mg (mp-153) <1 0 0> <0 1 1> 0.042 254.2
GaTe (mp-542812) <1 0 0> <1 0 1> 0.043 225.4
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.043 197.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.044 303.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.045 257.5
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.046 127.1
Al (mp-134) <1 0 0> <1 1 1> 0.047 197.1
GaAs (mp-2534) <1 0 0> <1 1 1> 0.048 197.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.048 354.8
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.051 257.5
Si (mp-149) <1 1 1> <1 0 1> 0.052 257.5
CsI (mp-614603) <1 1 0> <1 0 1> 0.053 257.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.054 97.8
BN (mp-984) <1 1 0> <1 1 1> 0.054 236.5
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.058 197.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.059 22.2
AlN (mp-661) <1 0 1> <1 1 1> 0.060 197.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 19 34 0 0 0
19 85 32 0 0 0
34 32 79 0 0 0
0 0 0 38 0 0
0 0 0 0 36 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
12 -0.9 -4.8 0 0 0
-0.9 14 -5.3 0 0 0
-4.8 -5.3 16.9 0 0 0
0 0 0 26.4 0 0
0 0 0 0 27.7 0
0 0 0 0 0 31
Shear Modulus GV
33 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.13416 0.00000
0.00000 0.00000 0.00000 -0.62675 0.00000 0.00000
-0.77816 -0.15113 -1.39791 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.39791 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Mg_pv H
Final Energy/Atom
-2.9299 eV
Corrected Energy
-35.1582 eV
-35.1582 eV = -35.1582 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155810

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)