material

SrDy2O4

ID:

mp-556075

DOI:

10.17188/1269155


Tags: Strontium didysprosium oxide

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
-3.757 eV

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

Energy Above Hull / Atom
0.005 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
7.56 g/cm3

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

Decomposes To
Dy2O3 + SrO
Band Gap
3.695 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
PbS (mp-21276) <1 0 0> <0 1 0> 0.002 288.6
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.004 329.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.009 122.0
GaN (mp-804) <1 0 0> <1 0 1> 0.013 253.7
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.014 288.6
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.025 108.0
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.035 164.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.036 174.4
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.040 164.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.046 164.9
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.049 206.2
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.061 288.6
Cu (mp-30) <1 0 0> <0 0 1> 0.071 104.7
Au (mp-81) <1 1 0> <0 1 0> 0.075 123.7
C (mp-48) <1 0 0> <1 1 1> 0.075 133.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.076 104.7
BN (mp-984) <1 0 0> <0 0 1> 0.081 174.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.087 174.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.097 209.3
C (mp-48) <1 1 0> <0 1 1> 0.099 270.1
SiC (mp-11714) <1 0 0> <1 0 1> 0.101 126.8
AlN (mp-661) <1 0 0> <1 0 1> 0.102 126.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.104 209.3
BN (mp-984) <1 1 1> <0 1 1> 0.111 270.1
CdS (mp-672) <1 1 0> <0 1 0> 0.117 247.4
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.121 288.6
Mg (mp-153) <1 0 0> <1 0 1> 0.121 253.7
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.129 123.7
Mg (mp-153) <0 0 1> <0 1 0> 0.139 164.9
Ag (mp-124) <1 1 0> <0 1 0> 0.141 123.7
Al (mp-134) <1 0 0> <0 0 1> 0.143 209.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.146 104.7
PbS (mp-21276) <1 1 0> <0 1 0> 0.152 206.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.155 174.4
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.160 206.2
Cu (mp-30) <1 1 0> <0 1 0> 0.191 206.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.193 174.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.204 288.6
InP (mp-20351) <1 0 0> <0 1 0> 0.206 288.6
MgO (mp-1265) <1 1 1> <0 1 0> 0.210 123.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.213 174.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.213 174.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.214 174.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.215 244.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.220 174.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.224 314.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.231 164.9
BN (mp-984) <0 0 1> <0 0 1> 0.232 174.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.232 164.9
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.234 288.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
164 59 65 0 0 0
59 214 78 0 0 0
65 78 264 0 0 0
0 0 0 64 0 0
0 0 0 0 54 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.5 -1.3 0 0 0
-1.5 5.5 -1.3 0 0 0
-1.3 -1.3 4.5 0 0 0
0 0 0 15.6 0 0
0 0 0 0 18.5 0
0 0 0 0 0 17.4
Shear Modulus GV
64 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Dy_3 O
Final Energy/Atom
-7.7309 eV
Corrected Energy
-227.7015 eV
-227.7015 eV = -216.4649 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246549

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)