material

Mg3Si4(HO6)2

ID:

mp-696497

DOI:

10.17188/1285007


Tags: Talc Talc 1A Trimagnesium dihydroxotetrasilicate Trimagnesium bis(phyllo-disilicate) dihydroxide High pressure experimental phase

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
-3.004 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
2.68 g/cm3

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

Decomposes To
Stable
Band Gap
5.177 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.002 306.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 223.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.003 322.3
WS2 (mp-224) <1 0 0> <1 0 -1> 0.006 228.1
SiC (mp-7631) <1 1 0> <0 1 1> 0.007 162.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 24.8
Au (mp-81) <1 0 0> <0 1 -1> 0.007 297.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.009 24.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.010 74.4
SiC (mp-7631) <1 1 1> <0 1 1> 0.011 162.1
GaN (mp-804) <1 0 0> <1 0 1> 0.013 167.9
LiGaO2 (mp-5854) <0 1 0> <1 -1 0> 0.014 264.0
BN (mp-984) <0 0 1> <1 0 0> 0.015 203.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.015 99.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.017 347.1
Ge (mp-32) <1 1 1> <0 0 1> 0.021 173.6
LiTaO3 (mp-3666) <1 1 1> <0 1 0> 0.021 255.6
Ag (mp-124) <1 0 0> <0 1 -1> 0.025 297.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.027 272.8
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.027 308.3
C (mp-66) <1 1 1> <1 1 1> 0.031 268.6
BN (mp-984) <1 1 1> <1 1 1> 0.032 268.6
SiC (mp-8062) <1 0 0> <1 -1 0> 0.033 264.0
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 0.033 256.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.034 268.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.034 204.5
Ni (mp-23) <1 0 0> <0 1 -1> 0.040 238.0
BN (mp-984) <1 0 1> <0 0 1> 0.040 223.2
WSe2 (mp-1821) <1 1 0> <1 0 -1> 0.043 171.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.046 173.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.048 203.1
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.049 279.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.052 161.1
Mg (mp-153) <1 0 1> <1 0 0> 0.053 203.1
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.056 161.1
C (mp-48) <0 0 1> <0 0 1> 0.059 99.2
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.060 162.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.062 173.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.066 253.9
BN (mp-984) <1 1 0> <1 1 1> 0.068 268.6
LiF (mp-1138) <1 1 0> <0 1 1> 0.069 216.1
CsI (mp-614603) <1 0 0> <1 1 0> 0.074 308.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.076 253.9
SiC (mp-8062) <1 1 0> <0 1 -1> 0.080 297.4
C (mp-66) <1 1 0> <1 0 0> 0.086 253.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.087 322.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.090 223.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.091 223.2
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.091 162.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.092 322.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 3 2 2 -1 1
3 246 91 0 2 -3
2 91 246 -0 3 -0
2 0 -0 78 -1 0
-1 2 3 -1 3 3
1 -3 -0 0 3 6
Compliance Tensor Sij (10-12Pa-1)
55.4 -1 -0.5 -0.6 40.8 -23.3
-1 4.8 -1.7 -0.1 -6.5 4.9
-0.5 -1.7 4.8 -0.1 -7.3 2.7
-0.6 -0.1 -0.1 12.9 8.3 -4.3
40.8 -6.5 -7.3 8.3 761.9 -326.6
-23.3 4.9 2.7 -4.3 -326.6 304.4
Shear Modulus GV
45 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
51.26
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sb(PO3)4 (mp-672963) 0.5373 0.038 3
Mo(PO3)5 (mp-504210) 0.5353 0.066 3
P8W3O29 (mp-777230) 0.5235 0.061 3
P4WO12 (mp-850493) 0.5232 0.010 3
Nb(PO3)4 (mp-26550) 0.5385 0.022 3
LiV(SO4)3 (mp-764393) 0.6139 0.036 4
Na3CrP8O23 (mp-24903) 0.6727 0.000 4
Na3GaP8O23 (mp-14390) 0.6797 0.000 4
Na3VP8O23 (mp-25116) 0.6557 0.000 4
Na3TiP8O23 (mp-16140) 0.6430 0.000 4
Cr3O8 (mp-782705) 0.6370 0.048 2
V5O12 (mp-776915) 0.6365 0.044 2
Cr3O8 (mp-641815) 0.7310 0.121 2
Cr3O8 (mp-557959) 0.7160 0.046 2
Cr3O8 (mp-561779) 0.7331 0.121 2
FeH4S2NO8 (mp-703668) 0.7223 0.000 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: Mg_pv Si H O
Final Energy/Atom
-6.9940 eV
Corrected Energy
-155.3020 eV
-155.3020 eV = -146.8746 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 237104
  • 100682
  • 188062
  • 21017
Submitted by
User remarks:
  • Trimagnesium dihydroxotetrasilicate
  • High pressure experimental phase
  • Talc

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)