material

Mg(HO)2

ID:

mp-30247

DOI:

10.17188/1204656


Tags: Magnesium hydroxide High pressure experimental phase Brucite Magnesium 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
-2.078 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
2.30 g/cm3

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

Decomposes To
Stable
Band Gap
4.180 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 219.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 198.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 259.0
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.5
Mg (mp-153) <0 0 1> <0 0 1> 0.000 8.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 198.0
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.001 137.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 8.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 8.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.003 228.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 272.5
CdS (mp-672) <0 0 1> <0 0 1> 0.004 61.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.004 79.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.004 228.5
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.005 131.9
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.005 228.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.006 184.6
Ge (mp-32) <1 0 0> <1 0 0> 0.006 198.0
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.006 237.5
C (mp-66) <1 0 0> <1 0 0> 0.007 76.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.007 121.9
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.009 222.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 114.3
Mg (mp-153) <1 0 1> <1 0 0> 0.009 76.2
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.010 299.0
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.011 123.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.011 91.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 114.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.012 114.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.012 137.1
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.013 228.6
WS2 (mp-224) <1 1 0> <1 1 0> 0.014 79.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.014 45.7
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.015 87.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.016 167.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.017 198.0
ZnO (mp-2133) <1 1 1> <1 0 1> 0.019 158.3
CdS (mp-672) <1 0 0> <1 0 0> 0.020 228.5
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.021 83.4
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.022 194.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.023 140.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.024 87.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.024 137.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.025 167.0
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.027 123.1
LaF3 (mp-905) <1 1 0> <1 1 0> 0.027 184.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.027 158.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.027 228.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.029 182.8
Al (mp-134) <1 1 1> <0 0 1> 0.031 114.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 43 10 1 -0 -0
43 153 10 -1 0 -0
10 10 53 -0 -0 -0
1 -1 -0 20 -0 0
-0 0 -0 -0 20 1
-0 -0 -0 0 1 55
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.9 -1 -0.3 0 0
-1.9 7.2 -1 0.3 0 0
-1 -1 19.1 0 0 0
-0.3 0.3 0 49.7 0 0
0 0 0 0 49.7 -0.5
0 0 0 0 -0.5 18.2
Shear Modulus GV
39 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
1.86
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2Mn3GaO8 (mp-768038) 0.5940 0.017 4
Li2Co3NiO8 (mp-761738) 0.5913 0.012 4
Li2MnFe3O8 (mp-775094) 0.5915 0.278 4
Li2Mn3CoO8 (mp-775651) 0.5883 0.013 4
LiCoNiO4 (mp-776511) 0.5905 0.000 4
PtN2 (mp-570155) 0.5409 0.239 2
LiO2 (mp-1018789) 0.5508 0.067 2
CaC2 (mp-684668) 0.4563 0.075 2
NaO2 (mp-1901) 0.5009 0.000 2
Co3O4 (mp-18748) 0.5921 0.000 2
Mn(HO)2 (mp-25546) 0.1797 0.005 3
Ca(HO)2 (mp-23879) 0.1730 0.000 3
Ni(HO)2 (mp-32403) 0.1433 0.000 3
Fe(HO)2 (mp-626680) 0.2402 0.000 3
Co(HO)2 (mp-25489) 0.1179 0.186 3
Li4Mn2Cr3Fe3O16 (mp-767201) 0.7317 0.067 5
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
-5.3885 eV
Corrected Energy
-28.3469 eV
-28.3469 eV = -26.9423 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81139
  • 95475
  • 79031
  • 165678
  • 34401
  • 165676
  • 165680
  • 165677
  • 169979
  • 64722
  • 165672
  • 165674
  • 79032
  • 79198
  • 165679
  • 165673
  • 165675
Submitted by
User remarks:
  • Magnesium hydroxide
  • High pressure experimental phase
  • Brucite

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)