material

Mg4H2O5

ID:

mp-30242

DOI:

10.17188/1204652


Tags: High pressure experimental phase Tetramagnesium trioxide dihydroxide

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
-2.603 eV

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

Energy Above Hull / Atom
0.014 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
3.01 g/cm3

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

Decomposes To
Mg(HO)2 + MgO
Band Gap
4.007 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 105.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.002 202.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 154.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 149.2
Si (mp-149) <1 0 0> <1 0 0> 0.003 149.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.007 298.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 105.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.008 223.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 105.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 149.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.009 210.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.011 154.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.014 202.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.014 298.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.016 251.2
C (mp-66) <1 1 1> <0 0 1> 0.016 154.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.019 162.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.020 56.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.021 226.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.024 129.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 154.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.028 202.6
BN (mp-984) <1 0 0> <0 0 1> 0.032 154.0
C (mp-48) <1 1 1> <0 0 1> 0.033 170.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.034 154.0
Si (mp-149) <1 1 1> <0 0 1> 0.037 154.0
CdS (mp-672) <1 0 0> <0 0 1> 0.038 202.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.040 56.7
Ni (mp-23) <1 0 0> <1 1 0> 0.040 258.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.043 325.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.044 202.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.045 316.1
Mg (mp-153) <1 1 1> <1 0 0> 0.045 149.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.048 186.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.052 105.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.052 56.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.052 105.4
Mg (mp-153) <1 1 0> <0 0 1> 0.055 145.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.056 162.1
BN (mp-984) <1 0 1> <0 0 1> 0.062 218.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.062 149.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.068 202.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.069 202.6
GaN (mp-804) <1 0 0> <1 0 0> 0.073 149.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.078 170.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.079 186.4
Al (mp-134) <1 0 0> <1 0 0> 0.081 149.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.082 275.5
Ge (mp-32) <1 1 1> <0 0 1> 0.085 56.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.087 162.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 67 21 -9 0 -0
67 245 21 9 -0 -0
21 21 97 0 -0 -0
-9 9 0 41 -0 -0
0 -0 -0 -0 41 -9
-0 -0 -0 -0 -9 89
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.2 -0.7 1.2 0 0
-1.2 4.5 -0.7 -1.2 0 0
-0.7 -0.7 10.6 0 0 0
1.2 -1.2 0 24.9 0 0
0 0 0 0 24.9 2.4
0 0 0 0 2.4 11.5
Shear Modulus GV
66 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
1.30
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiO2 (mp-1018789) 0.6930 0.067 2
CaC2 (mp-684668) 0.7056 0.075 2
NaO2 (mp-1901) 0.6869 0.000 2
Mg2H2O3 (mp-30244) 0.6089 0.020 3
Mg3(HO2)2 (mp-30243) 0.3008 0.017 3
Mg3H4O5 (mp-30245) 0.6832 0.014 3
Mg5(HO3)2 (mp-30241) 0.2659 0.015 3
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: H O Mg_pv
Final Energy/Atom
-5.6996 eV
Corrected Energy
-66.2071 eV
-66.2071 eV = -62.6956 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95470
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetramagnesium trioxide dihydroxide

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)