material

Mg3H4O5

ID:

mp-30245

DOI:

10.17188/1204655


Tags: Trimagnesium oxide tetrahydroxide

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
-2.231 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
2.47 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
3.565 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 ↑ ↓

  • 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%)

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) <0 0 1> <0 0 1> 0.000 8.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 212.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 76.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.002 134.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 76.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 25.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.006 194.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.006 349.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.007 349.9
Ag (mp-124) <1 0 0> <1 0 0> 0.007 155.5
Au (mp-81) <1 0 0> <1 0 0> 0.007 155.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.008 135.8
Au (mp-81) <1 1 1> <0 0 1> 0.009 212.1
C (mp-48) <1 1 0> <1 0 1> 0.012 198.9
AlN (mp-661) <1 0 0> <1 0 0> 0.012 77.7
AlN (mp-661) <1 1 0> <1 1 0> 0.012 134.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.013 263.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.017 84.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.017 161.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.017 271.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.018 263.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.020 271.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.023 155.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.023 155.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.024 76.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.024 271.5
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.024 358.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.026 269.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.026 127.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.029 263.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.030 318.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.031 59.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.031 349.9
Ag (mp-124) <1 1 1> <0 0 1> 0.034 212.1
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.036 134.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.037 152.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.043 155.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.045 84.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.047 311.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.048 269.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.052 178.2
C (mp-66) <1 1 0> <1 0 1> 0.053 198.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.053 144.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.054 135.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.060 349.9
CdS (mp-672) <1 0 1> <1 0 0> 0.067 194.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.068 135.8
SiC (mp-7631) <1 1 1> <0 0 1> 0.068 246.1
TePb (mp-19717) <1 1 0> <0 0 1> 0.069 305.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.070 311.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 53 8 -5 -0 0
53 172 8 5 0 0
8 8 46 0 0 0
-5 5 0 15 0 0
-0 0 0 0 15 -5
0 0 0 0 -5 59
Compliance Tensor Sij (10-12Pa-1)
6.6 -2.1 -0.8 2.7 0 0
-2.1 6.6 -0.8 -2.7 0 0
-0.8 -0.8 21.9 0 0 0
2.7 -2.7 0 67.3 0 0
0 0 0 0 67.3 5.4
0 0 0 0 5.4 17.3
Shear Modulus GV
39 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
3.63
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: H O Mg_pv
Final Energy/Atom
-5.4734 eV
Corrected Energy
-69.1920 eV
-69.1920 eV = -65.6806 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 95473
Submitted by
User remarks:
  • origin unknown

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)