material

MgH2
ID:

mp-23711
DOI:

10.17188/1199679

Tags: Magnesium hydride (1/2) Magnesium hydride - gamma Magnesium deuteride - gamma

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
NM
Formation Energy / Atom
-0.278 eV

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

Energy Above Hull / Atom
0.001 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
1.45 g/cm3

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

Decomposes To
MgH2
Band Gap
3.635 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 155808 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
AlN (mp-661) <1 1 1> <0 1 0> 0.002 171.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.002 177.7
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.003 253.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.005 253.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.006 53.4
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.010 198.4
C (mp-48) <1 0 1> <1 0 0> 0.011 80.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.014 145.0
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.014 122.4
CdS (mp-672) <1 0 0> <1 1 0> 0.015 145.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.016 212.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.016 212.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.017 133.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.018 212.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.020 213.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.020 53.4
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.021 132.2
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.021 49.0
Ni (mp-23) <1 1 0> <1 0 1> 0.022 34.7
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.022 213.8
Al (mp-134) <1 1 0> <1 0 1> 0.024 69.5
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.024 173.7
TiO2 (mp-390) <1 1 1> <1 1 0> 0.026 108.7
CdS (mp-672) <1 1 0> <0 1 1> 0.027 99.2
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.028 231.4
ZnO (mp-2133) <0 0 1> <1 0 1> 0.028 139.0
Al (mp-134) <1 0 0> <1 0 1> 0.029 243.2
C (mp-48) <0 0 1> <1 0 1> 0.030 104.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.030 213.8
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.030 139.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.031 244.3
GaTe (mp-542812) <1 1 0> <0 1 0> 0.031 195.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.032 244.3
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.032 171.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.032 69.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.034 80.2
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.034 139.0
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.036 297.5
GaAs (mp-2534) <1 0 0> <1 1 1> 0.038 297.6
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.039 297.6
GaAs (mp-2534) <1 1 0> <1 0 1> 0.039 139.0
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.040 297.6
Ge (mp-32) <1 0 0> <1 1 1> 0.041 297.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.043 133.6
NaCl (mp-22862) <1 1 0> <1 0 1> 0.043 139.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.044 133.6
SiC (mp-7631) <1 0 0> <0 1 1> 0.045 231.4
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.047 104.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.050 293.9
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.051 104.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
99 19 34 0 0 0
19 85 32 0 0 0
34 32 78 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)
11.9 -0.9 -4.8 0 0 0
-0.9 14 -5.2 0 0 0
-4.8 -5.2 17 0 0 0
0 0 0 26.4 0 0
0 0 0 0 27.6 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
33 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.09 0.00 0.00
0.00 4.09 0.00
0.00 0.00 3.99
Dielectric Tensor εij (total)
10.99 0.00 0.00
0.00 11.12 0.00
0.00 0.00 11.00
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.05
Polycrystalline dielectric constant εpoly
(total)
11.04
Refractive Index n
2.01
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaGaO4 (mp-753378) 0.2391 0.036 3
Hf3SnO8 (mp-761842) 0.1400 0.026 3
TaFeO4 (mp-39933) 0.2242 0.034 3
TaFeO4 (mp-769889) 0.2240 0.000 3
TaFeO4 (mp-694839) 0.2316 0.034 3
AlCr(WO4)2 (mvc-684) 0.3212 0.046 4
AlV(WO4)2 (mvc-704) 0.2771 0.014 4
AlFe(WO4)2 (mvc-836) 0.2883 0.266 4
TaAl(WO4)2 (mvc-640) 0.2942 0.088 4
MnAl(WO4)2 (mvc-648) 0.3270 0.062 4
ZnF2 (mp-7709) 0.1627 0.006 2
MnF2 (mp-622966) 0.1029 0.009 2
PbO2 (mp-20633) 0.2034 0.006 2
MnF2 (mp-556585) 0.0902 0.009 2
SnO2 (mp-12978) 0.1375 0.018 2
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: Mg_pv H
Final Energy/Atom
-2.9696 eV
Corrected Energy
-37.0676 eV
Uncorrected energy = -35.6356 eV Composition-based energy adjustment (-0.179 eV/atom x 8.0 atoms) = -1.4320 eV Corrected energy = -37.0676 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 155808
  • 638287
  • 88199
Submitted by
User remarks:
  • Magnesium hydride - gamma

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)