material

MgH2
ID:

mp-23710
DOI:

10.17188/1199678

Tags: High pressure experimental phase Magnesium deuteride Magnesium deuteride, HP Magnesium hydride (1/2) - alpha Magnesium hydride Magnesium hydride (1/2) Magnesium dideuteride - alpha Magnesium hydride - alpha Magnesium deuteride - alpha

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
0.000 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
1.42 g/cm3

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

Decomposes To
Stable
Band Gap
3.900 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 26624 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 81.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 81.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 54.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 217.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 77.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 57.7
AlN (mp-661) <1 1 1> <1 0 1> 0.002 171.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 211.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 217.7
C (mp-66) <1 0 0> <0 0 1> 0.003 101.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.004 40.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.005 162.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.005 204.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.008 153.9
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.010 252.1
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.010 305.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.011 272.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.012 108.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.012 153.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.014 264.6
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.015 269.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.016 122.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.018 173.2
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.018 342.8
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.020 49.0
Te2W (mp-22693) <0 0 1> <1 1 1> 0.023 112.0
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.026 318.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.026 162.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.031 195.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.032 171.4
GaTe (mp-542812) <1 1 0> <1 0 1> 0.036 195.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.038 171.4
TiO2 (mp-390) <1 1 1> <1 0 1> 0.038 220.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.038 183.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.039 162.9
SiC (mp-7631) <1 1 0> <1 0 1> 0.040 244.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.041 220.4
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.041 134.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.044 153.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.046 81.4
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.046 122.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.049 217.7
BN (mp-984) <1 0 0> <1 0 0> 0.051 176.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.051 171.4
SiC (mp-11714) <1 1 0> <1 0 1> 0.052 220.4
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.054 146.9
Mg (mp-153) <1 0 0> <0 0 1> 0.055 101.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.055 176.9
Si (mp-149) <1 0 0> <1 0 1> 0.057 146.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.057 176.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
132 29 29 0 0 0
29 73 33 0 0 0
29 33 73 0 0 0
0 0 0 51 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.4 -2.4 0 0 0
-2.4 18.1 -7.3 0 0 0
-2.4 -7.3 18.1 0 0 0
0 0 0 19.6 0 0
0 0 0 0 27.9 0
0 0 0 0 0 27.9
Shear Modulus GV
37 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.98 0.00 0.00
0.00 3.93 0.00
0.00 0.00 3.93
Dielectric Tensor εij (total)
8.53 0.00 0.00
0.00 11.24 0.00
0.00 0.00 11.24
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.95
Polycrystalline dielectric constant εpoly
(total)
10.34
Refractive Index n
1.99
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-690470) 0.0503 0.027 3
LiV2F6 (mp-559701) 0.0956 0.000 3
FeSbO4 (mp-675127) 0.0586 0.000 3
CrSbO4 (mp-690095) 0.1050 0.000 3
Mg(BiO3)2 (mp-28447) 0.0947 0.000 3
Ta2CrNO5 (mp-782717) 0.2335 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2419 0.005 4
LiV3(OF3)2 (mp-868491) 0.2222 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2317 0.022 4
Ta2CrNO5 (mp-849504) 0.2268 0.065 4
MnO2 (mp-714975) 0.0368 0.030 2
NiF2 (mp-559798) 0.0289 0.000 2
IrCl2 (mp-862845) 0.0339 0.475 2
ZnF2 (mp-1873) 0.0304 0.000 2
HfO2 (mp-776532) 0.0253 0.025 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
-2.9703 eV
Corrected Energy
-18.5377 eV
Uncorrected energy = -17.8217 eV Composition-based energy adjustment (-0.179 eV/atom x 4.0 atoms) = -0.7160 eV Corrected energy = -18.5377 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 246316
  • 110783
  • 246977
  • 168831
  • 166236
  • 161962
  • 158273
  • 638288
  • 246315
  • 638284
  • 18210
  • 110782
  • 88200
  • 26624
  • 246314
  • 110781
  • 163194
  • 155807
  • 163196
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium dideuteride - alpha

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)