material

Er2SiO5

ID:

mp-16993

DOI:

10.17188/1192276


Tags: Dierbium oxide silicate

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
NM
Formation Energy / Atom
-3.828 eV

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

Energy Above Hull / Atom
0.025 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
7.28 g/cm3

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

Decomposes To
Er2SiO5
Band Gap
4.650 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

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]
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.021 299.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.023 227.2
C (mp-66) <1 0 0> <1 0 -1> 0.028 203.1
GaP (mp-2490) <1 1 0> <0 1 1> 0.030 299.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.035 90.9
Mg (mp-153) <1 0 1> <1 0 1> 0.040 170.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.040 227.2
Au (mp-81) <1 0 0> <0 0 1> 0.043 227.2
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.043 299.9
DyScO3 (mp-31120) <0 1 1> <1 0 -1> 0.045 270.8
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.046 309.7
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.051 225.0
NdGaO3 (mp-3196) <1 0 1> <1 1 -1> 0.055 270.7
TbScO3 (mp-31119) <0 1 1> <1 0 -1> 0.059 270.8
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.068 238.6
SiC (mp-11714) <1 1 0> <1 0 -1> 0.070 270.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.077 247.8
C (mp-48) <1 1 1> <0 1 0> 0.080 238.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.085 181.8
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.087 299.9
GaSe (mp-1943) <1 0 1> <1 1 1> 0.094 207.7
Ag (mp-124) <1 0 0> <0 0 1> 0.098 227.2
BN (mp-984) <1 0 0> <1 1 0> 0.103 172.0
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.107 299.9
C (mp-48) <0 0 1> <0 1 0> 0.112 238.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.117 247.8
Al (mp-134) <1 0 0> <1 0 0> 0.123 247.8
BN (mp-984) <1 0 1> <1 1 -1> 0.124 180.4
BN (mp-984) <0 0 1> <1 1 -1> 0.133 180.4
CdS (mp-672) <1 1 0> <1 0 -1> 0.148 203.1
AlN (mp-661) <0 0 1> <1 0 0> 0.152 185.8
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.155 299.9
GaN (mp-804) <1 0 1> <1 0 1> 0.160 170.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.161 318.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.177 178.9
Te2W (mp-22693) <1 1 1> <0 1 1> 0.180 225.0
WSe2 (mp-1821) <1 0 1> <1 0 -1> 0.180 203.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.183 227.2
SiC (mp-11714) <1 0 0> <1 0 1> 0.185 255.0
CdS (mp-672) <1 0 0> <1 0 1> 0.190 85.0
AlN (mp-661) <1 0 0> <1 0 1> 0.197 255.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.202 309.7
Ag (mp-124) <1 1 0> <1 0 -1> 0.203 270.8
SrTiO3 (mp-4651) <1 0 1> <1 1 -1> 0.207 270.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.242 227.2
C (mp-48) <1 1 0> <0 1 1> 0.245 299.9
SiC (mp-8062) <1 1 0> <0 1 0> 0.249 238.6
GdScO3 (mp-5690) <0 1 1> <1 0 -1> 0.249 270.8
BN (mp-984) <1 1 1> <0 1 0> 0.253 298.2
WSe2 (mp-1821) <1 0 0> <1 0 -1> 0.257 203.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 112 35 0 -44 0
112 270 106 0 -4 0
35 106 201 0 -2 0
0 0 0 76 0 -10
-44 -4 -2 0 29 0
0 0 0 -10 0 57
Compliance Tensor Sij (10-12Pa-1)
15.5 -6.4 0.8 0 23.1 0
-6.4 7.3 -2.8 0 -9.1 0
0.8 -2.8 6.3 0 1.3 0
0 0 0 13.4 0 2.3
23.1 -9.1 1.3 0 69.4 0
0 0 0 2.3 0 18
Shear Modulus GV
59 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
4.42
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Lu2GeO5 (mp-772812) 0.3727 0.022 3
Gd2TiO5 (mp-770065) 0.3678 0.050 3
Ho2SiO5 (mp-17065) 0.2339 0.000 3
Y2GeO5 (mp-768873) 0.2903 0.013 3
Tm2SiO5 (mp-17704) 0.2480 0.004 3
Ca2BiAsO6 (mvc-16445) 0.5011 0.000 4
Ca2VBiO6 (mvc-16459) 0.4736 0.000 4
KSmGeSe4 (mp-11634) 0.4828 0.000 4
KPrGeSe4 (mp-12012) 0.4812 0.000 4
KCeGeSe4 (mp-21176) 0.5000 0.004 4
SrCaP2WO8 (mvc-3024) 0.7432 0.200 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: O Si Er_3
Final Energy/Atom
-8.2938 eV
Corrected Energy
-279.4487 eV
-279.4487 eV = -265.4029 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 89622
Submitted by
User remarks:
  • Dierbium oxide silicate

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)