material

MgH2

ID:

mp-1008901

DOI:

10.17188/1325145


Tags: High pressure experimental phase Magnesium hydride - FCC

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
-0.166 eV

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

Energy Above Hull / Atom
0.109 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
1.62 g/cm3

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

Decomposes To
MgH2
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <0 0 1> <1 0 0> 181.4
C (mp-48) <1 0 0> <1 1 0> 320.7
C (mp-48) <1 0 1> <1 1 0> 160.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 128.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 128.3
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 128.3
AlN (mp-661) <0 0 1> <1 1 0> 128.3
AlN (mp-661) <1 0 0> <1 0 0> 294.8
AlN (mp-661) <1 0 1> <1 1 1> 275.0
AlN (mp-661) <1 1 0> <1 1 0> 352.8
AlN (mp-661) <1 1 1> <1 0 0> 113.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 113.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 128.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 157.1
GaAs (mp-2534) <1 0 0> <1 1 1> 196.4
GaAs (mp-2534) <1 1 0> <1 1 0> 96.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 204.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 352.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 275.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 157.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 256.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 288.6
KCl (mp-23193) <1 0 0> <1 0 0> 204.1
KCl (mp-23193) <1 1 1> <1 1 1> 275.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 196.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 340.2
DyScO3 (mp-31120) <1 0 0> <1 1 1> 275.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 272.1
InAs (mp-20305) <1 0 0> <1 0 0> 181.4
InAs (mp-20305) <1 1 1> <1 1 1> 275.0
ZnSe (mp-1190) <1 0 0> <1 1 1> 196.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 96.2
KTaO3 (mp-3614) <1 0 0> <1 1 1> 196.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 96.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 117.8
InP (mp-20351) <1 0 0> <1 0 0> 181.4
InP (mp-20351) <1 1 0> <1 1 0> 96.2
Te2W (mp-22693) <0 1 1> <1 0 0> 294.8
Te2W (mp-22693) <1 1 1> <1 1 0> 224.5
CdWO4 (mp-19387) <1 0 1> <1 1 0> 320.7
TePb (mp-19717) <1 0 0> <1 0 0> 45.4
TePb (mp-19717) <1 1 0> <1 1 0> 64.1
TePb (mp-19717) <1 1 1> <1 0 0> 226.8
Te2Mo (mp-602) <0 0 1> <1 1 0> 224.5
Te2Mo (mp-602) <1 0 1> <1 1 0> 224.5
Ni (mp-23) <1 0 0> <1 0 0> 113.4
Ni (mp-23) <1 1 0> <1 1 0> 192.4
Ni (mp-23) <1 1 1> <1 1 1> 275.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 117.8
GaSe (mp-1943) <0 0 1> <1 0 0> 113.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 37 37 0 0 0
37 105 37 0 0 0
37 37 105 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
11.8 -3.1 -3.1 0 0 0
-3.1 11.8 -3.1 0 0 0
-3.1 -3.1 11.8 0 0 0
0 0 0 168.3 0 0
0 0 0 0 168.3 0
0 0 0 0 0 168.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
4.61
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrBeCd (mp-631509) 0.0000 0.947 3
KTaPt (mp-631314) 0.0000 1.528 3
CrFeTe (mp-1009592) 0.0000 0.240 3
RbCuO (mp-1008807) 0.0000 0.996 3
GdBiPd (mp-1076916) 0.0000 0.000 3
Be2Si (mp-1009829) 0.0000 0.239 2
CrO2 (mp-1009555) 0.0000 0.194 2
Mn2Ge (mp-1008920) 0.0000 0.253 2
Ca2Ge (mp-1009755) 0.0000 0.017 2
Ti2Ga (mp-1008726) 0.0000 0.828 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
-2.8609 eV
Corrected Energy
-8.5827 eV
-8.5827 eV = -8.5827 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 166234
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium hydride - FCC

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)