material

MgH2

ID:

mp-23712

DOI:

10.17188/1199680


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
Unknown
Formation Energy / Atom
-0.198 eV

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

Energy Above Hull / Atom
0.082 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
1.77 g/cm3

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

Decomposes To
MgH2
Band Gap
1.953 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
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]
CdTe (mp-406) <1 1 0> <0 0 1> 0.004 247.5
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.004 174.4
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.005 336.1
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.005 247.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.006 247.5
SiC (mp-8062) <1 1 1> <0 1 1> 0.006 99.7
NaCl (mp-22862) <1 1 1> <0 1 1> 0.006 224.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.006 82.5
C (mp-66) <1 0 0> <1 1 1> 0.008 242.3
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.011 242.7
SiC (mp-11714) <1 0 1> <0 1 0> 0.012 130.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.012 214.5
AlN (mp-661) <1 0 0> <0 1 0> 0.014 93.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.018 115.5
AlN (mp-661) <1 1 1> <1 0 1> 0.018 143.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.019 214.5
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.019 199.3
BN (mp-984) <1 0 1> <0 1 1> 0.019 99.7
GaN (mp-804) <0 0 1> <0 0 1> 0.021 214.5
WS2 (mp-224) <1 1 0> <0 1 0> 0.022 317.4
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.023 99.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.024 214.5
KCl (mp-23193) <1 1 1> <0 1 0> 0.025 280.0
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.025 93.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.025 16.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.026 313.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.027 16.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.028 148.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.029 184.3
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.029 354.7
Si (mp-149) <1 1 1> <0 0 1> 0.029 313.6
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.030 179.1
Mg (mp-153) <1 1 0> <0 0 1> 0.030 115.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.031 313.6
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.031 202.0
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.031 298.7
SiC (mp-11714) <1 1 0> <1 0 1> 0.033 107.4
GaN (mp-804) <1 0 1> <0 0 1> 0.033 115.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.034 165.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.036 56.0
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.036 99.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.037 82.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.037 313.6
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.039 313.6
SiC (mp-7631) <1 0 0> <0 1 0> 0.040 93.3
Ni (mp-23) <1 1 1> <0 1 1> 0.041 274.1
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.041 168.0
Si (mp-149) <1 1 0> <0 1 0> 0.042 168.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.042 224.0
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.043 35.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 33 50 0 0 0
33 109 38 0 0 0
50 38 91 0 0 0
0 0 0 35 0 0
0 0 0 0 48 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
12.6 -1.6 -6.3 0 0 0
-1.6 10.9 -3.6 0 0 0
-6.3 -3.6 16 0 0 0
0 0 0 28.3 0 0
0 0 0 0 20.8 0
0 0 0 0 0 104.8
Shear Modulus GV
31 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
1.91
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: H Mg_pv
Final Energy/Atom
-2.8886 eV
Corrected Energy
-34.6637 eV
-34.6637 eV = -34.6637 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155809

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)