material

Yb2Si2O7

ID:

mp-4300

DOI:

10.17188/1208045


Tags: Keiviite-(Yb) Diytterbium disilicate

Material Details

Final Magnetic Moment
2.015 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-3.106 eV

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

Energy Above Hull / Atom
0.022 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
5.58 g/cm3

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

Decomposes To
YbSiO3 + O2
Band Gap
0.000 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 62356 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No 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.

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]
TePb (mp-19717) <1 1 0> <1 0 0> 0.003 182.6
BN (mp-984) <0 0 1> <1 1 0> 0.009 225.1
TiO2 (mp-390) <0 0 1> <0 1 0> 0.014 230.5
TePb (mp-19717) <1 0 0> <1 0 1> 0.015 85.9
C (mp-48) <1 1 0> <1 1 -1> 0.015 232.4
SiC (mp-7631) <1 0 0> <1 0 -1> 0.020 140.2
C (mp-66) <1 1 0> <0 1 0> 0.021 197.6
SiC (mp-11714) <1 0 0> <1 0 -1> 0.022 280.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.031 362.2
Mg (mp-153) <1 0 1> <0 1 0> 0.032 131.7
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.033 273.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.036 136.9
Ag (mp-124) <1 0 0> <1 0 1> 0.036 85.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.037 85.9
AlN (mp-661) <1 0 0> <1 0 -1> 0.038 140.2
CdS (mp-672) <1 0 0> <0 1 0> 0.044 230.5
YAlO3 (mp-3792) <1 1 0> <1 0 -1> 0.045 280.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.047 255.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.048 319.5
Cu (mp-30) <1 0 0> <1 0 1> 0.049 171.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.051 337.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.059 273.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.060 281.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.064 228.2
YAlO3 (mp-3792) <1 0 0> <1 0 -1> 0.064 280.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.065 281.4
TiO2 (mp-390) <1 0 1> <0 1 0> 0.070 362.2
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.071 197.6
Ga2O3 (mp-886) <1 0 1> <1 0 -1> 0.071 140.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.078 263.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.084 182.6
Cu (mp-30) <1 1 1> <0 1 0> 0.085 362.2
Au (mp-81) <1 0 0> <1 0 1> 0.088 85.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.090 85.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.099 225.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.102 197.6
C (mp-48) <1 0 0> <1 0 0> 0.103 136.9
AlN (mp-661) <1 0 1> <0 1 0> 0.108 230.5
Ni (mp-23) <1 1 0> <1 0 0> 0.116 136.9
Ag (mp-124) <1 1 0> <1 0 0> 0.120 319.5
Te2Mo (mp-602) <1 1 0> <1 0 -1> 0.120 280.4
LaF3 (mp-905) <1 1 0> <1 0 -1> 0.125 280.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.129 184.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.131 273.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.139 273.9
GaN (mp-804) <1 1 1> <1 1 0> 0.140 337.7
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.141 164.6
C (mp-48) <1 0 1> <1 1 1> 0.143 276.0
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.147 362.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.147 319.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 71 81 0 -21 0
71 122 73 0 17 0
81 73 112 0 -4 0
0 0 0 31 0 7
-21 17 -4 0 57 0
0 0 0 7 0 31
Compliance Tensor Sij (10-12Pa-1)
14 -5 -6.7 0 6.2 0
-5 16.8 -7.7 0 -7.6 0
-6.7 -7.7 18.9 0 1.3 0
0 0 0 34.8 0 -8.3
6.2 -7.6 1.3 0 22.2 0
0 0 0 -8.3 0 34
Shear Modulus GV
34 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Er2Si2O7 (mp-7064) 0.1775 0.000 3
Y2Si2O7 (mp-5652) 0.1727 0.013 3
V2P2O7 (mp-768063) 0.1546 0.030 3
Mn2P2O7 (mp-18721) 0.1921 0.000 3
Tm2Si2O7 (mp-1095467) 0.1825 0.000 3
LiBiP2O7 (mp-759568) 0.4691 0.060 4
LiVP2O7 (mp-766613) 0.3607 0.031 4
LiCrP2O7 (mp-777633) 0.3358 0.030 4
SrV2P2O9 (mp-25797) 0.6235 0.040 4
LiFeP2O7 (mp-687079) 0.4507 0.208 4
LiMn3P3(HO6)2 (mp-780879) 0.6758 0.009 5
CaVNiP2O9 (mp-25785) 0.6451 0.161 5
Co3AgP3(HO6)2 (mp-25684) 0.6815 0.030 5
CaFeNiP2O9 (mvc-8266) 0.6834 0.041 5
CaCrNiP2O9 (mvc-8343) 0.6709 0.027 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: Yb_2 Si O
Final Energy/Atom
-7.0738 eV
Corrected Energy
-82.7274 eV
-82.7274 eV = -77.8114 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65363
  • 62356
  • 74780
  • 16048
Submitted by
User remarks:
  • Keiviite-(Yb)
  • Diytterbium disilicate

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)