material

Sr2CuO4

ID:

mp-754322

DOI:

10.17188/1289340


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
-2.198 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
5.27 g/cm3

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

Decomposes To
Stable
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ni (mp-23) <1 0 0> <0 0 1> 0.001 61.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 76.8
Ag (mp-124) <1 0 0> <0 0 1> 0.001 138.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.009 76.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.013 76.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.013 61.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.014 76.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.015 138.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.018 61.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.021 215.1
Au (mp-81) <1 0 0> <0 0 1> 0.023 138.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.025 76.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.026 215.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.027 199.7
Mg (mp-153) <1 1 1> <1 1 1> 0.031 211.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.040 275.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.041 30.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.042 169.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.042 169.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.045 146.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.046 76.8
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.049 137.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.050 30.7
GaN (mp-804) <1 1 1> <1 1 1> 0.053 211.6
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.056 204.2
ZnO (mp-2133) <1 1 1> <1 1 1> 0.058 282.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.058 322.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.062 138.3
BN (mp-984) <1 0 1> <0 0 1> 0.069 199.7
C (mp-66) <1 1 0> <1 0 1> 0.072 306.3
C (mp-48) <1 0 0> <1 0 0> 0.073 97.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.081 276.6
GaN (mp-804) <1 0 0> <0 0 1> 0.082 169.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.084 206.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.086 137.7
Mg (mp-153) <0 0 1> <0 0 1> 0.091 169.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.092 30.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.094 61.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.094 261.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.094 255.2
LaF3 (mp-905) <1 1 0> <1 1 0> 0.097 275.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.099 215.1
TePb (mp-19717) <1 0 0> <1 0 1> 0.103 255.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.107 307.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.108 307.3
LaF3 (mp-905) <1 1 1> <1 1 0> 0.111 206.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.114 68.8
GaN (mp-804) <1 0 1> <1 0 1> 0.129 153.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.141 30.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.142 291.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 59 66 -0 0 0
59 186 66 0 0 0
66 66 202 -0 0 0
-0 0 -0 50 0 0
0 0 0 0 50 -0
0 0 0 0 -0 49
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.5 -1.6 0 0 0
-1.5 6.4 -1.6 0 0 0
-1.6 -1.6 6 0 0 0
0 0 0 19.9 0 0
0 0 0 0 19.9 0
0 0 0 0 0 20.6
Shear Modulus GV
55 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2AlNO3 (mp-546679) 0.7256 0.076 4
Eu2AlNO3 (mp-1025206) 0.5585 0.119 4
Rb2Cr(BrCl)2 (mp-1025321) 0.2726 0.000 4
Ce2AlNO3 (mp-1025275) 0.6283 0.099 4
Pr2AlNO3 (mp-1025277) 0.7200 0.071 4
PbF4 (mp-341) 0.6753 0.000 2
K2MgCl4 (mp-27207) 0.0173 0.000 3
Rb2MnBr4 (mp-27263) 0.0269 0.012 3
Cs2CaBr4 (mp-1025267) 0.0742 0.000 3
Ca2GeO4 (mp-13650) 0.0603 0.146 3
Rb2MnCl4 (mp-22978) 0.1018 0.000 3
SrLiLa3MnO8 (mp-779988) 0.5759 0.015 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.4667 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: Sr_sv Cu_pv O
Final Energy/Atom
-5.6840 eV
Corrected Energy
-42.5968 eV
-42.5968 eV = -39.7877 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)