material

SrCu2O3

ID:

mp-753181

DOI:

10.17188/1288945

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Strontium dicuprate - HP

Material Details

Final Magnetic Moment
-0.003 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
-1.681 eV

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

Energy Above Hull / Atom
0.030 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
5.17 g/cm3

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

Decomposes To
SrCuO2 + CuO
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
Pmmn [59]
Hall
P 2 2ab 1ab
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 ↑ ↓

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]
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.000 302.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.008 302.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.015 327.5
PbSe (mp-2201) <1 1 0> <0 1 0> 0.017 164.6
CdTe (mp-406) <1 1 0> <0 1 0> 0.019 123.5
InSb (mp-20012) <1 1 0> <0 1 0> 0.025 123.5
GaN (mp-804) <1 0 1> <0 1 0> 0.025 246.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.027 140.3
GaSb (mp-1156) <1 1 0> <0 1 0> 0.028 164.6
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.033 288.1
CdSe (mp-2691) <1 1 0> <0 1 0> 0.041 164.6
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.044 329.3
BN (mp-984) <0 0 1> <0 1 0> 0.045 82.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.046 249.5
Cu (mp-30) <1 1 0> <0 1 0> 0.046 164.6
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.046 249.5
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.053 288.1
Ge (mp-32) <1 0 0> <0 1 1> 0.058 132.0
GaAs (mp-2534) <1 0 0> <0 1 1> 0.065 132.0
LiF (mp-1138) <1 0 0> <0 1 1> 0.067 132.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.070 133.2
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.071 132.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.072 358.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.077 181.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.077 133.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.079 46.8
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.079 132.0
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.081 205.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.081 133.2
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.081 93.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.084 202.7
InAs (mp-20305) <1 1 1> <0 1 0> 0.096 329.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.096 242.2
GaN (mp-804) <0 0 1> <0 0 1> 0.098 109.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.100 140.3
SiC (mp-8062) <1 1 0> <0 1 0> 0.103 82.3
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.107 329.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.107 327.5
C (mp-66) <1 0 0> <0 0 1> 0.110 218.3
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.113 164.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.114 358.6
TePb (mp-19717) <1 1 0> <0 1 0> 0.116 123.5
GaN (mp-804) <1 0 0> <0 0 1> 0.118 202.7
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.119 329.3
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.120 312.6
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.122 218.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.123 124.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.123 177.6
SiC (mp-11714) <1 1 1> <1 0 0> 0.126 222.0
Si (mp-149) <1 1 0> <0 0 1> 0.127 124.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
239 134 22 0 0 0
134 261 35 0 0 0
22 35 96 0 0 0
0 0 0 17 0 0
0 0 0 0 26 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
5.9 -3 -0.2 0 0 0
-3 5.5 -1.4 0 0 0
-0.2 -1.4 11 0 0 0
0 0 0 57.5 0 0
0 0 0 0 38 0
0 0 0 0 0 12.3
Shear Modulus GV
52 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
2.91
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdCu2O3 (mp-754978) 0.6278 0.044 3
Ca7Cu17O24 (mp-765523) 0.7124 0.032 3
CuAgO2 (mp-675402) 0.7398 0.237 3
CaCu2O3 (mp-7466) 0.5399 0.015 3
Na3CoO3 (mp-774092) 0.7443 0.065 3
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: Sr_sv Cu_pv O
Final Energy/Atom
-5.4449 eV
Corrected Energy
-69.5521 eV
-69.5521 eV = -65.3383 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • High pressure experimental phase
  • Strontium dicuprate - HP

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)