material

SrCuO2

ID:

mp-37514

DOI:

10.17188/1207376


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
-2.071 eV

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

Energy Above Hull / Atom
0.014 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
5.60 g/cm3

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

Decomposes To
SrCuO2
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

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]
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.006 62.3
GaN (mp-804) <1 1 0> <1 1 0> 0.008 58.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.011 145.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.018 77.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.020 194.6
Te2W (mp-22693) <0 1 1> <1 1 0> 0.022 58.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.022 31.2
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.024 83.2
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.025 207.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.026 110.1
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.028 166.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.040 77.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.043 103.9
Au (mp-81) <1 0 0> <0 0 1> 0.043 140.3
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.052 145.5
Mg (mp-153) <1 0 1> <1 0 1> 0.052 187.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.053 136.2
Mg (mp-153) <1 0 0> <1 0 1> 0.054 83.2
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.058 214.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.062 233.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.063 62.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.065 77.9
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.067 166.3
Ni (mp-23) <1 1 0> <1 0 0> 0.072 68.8
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.073 124.6
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.075 155.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.078 206.4
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.086 199.4
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.087 194.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.094 145.5
C (mp-48) <0 0 1> <1 0 0> 0.097 151.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.105 83.2
InP (mp-20351) <1 0 0> <0 0 1> 0.105 140.3
BN (mp-984) <0 0 1> <1 1 0> 0.108 97.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.111 155.9
GaSe (mp-1943) <0 0 1> <1 0 1> 0.116 228.7
Ag (mp-124) <1 0 0> <0 0 1> 0.121 140.3
Ni (mp-23) <1 0 0> <0 0 1> 0.126 62.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.127 123.8
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.128 166.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.130 77.9
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.134 207.9
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.142 174.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.142 270.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.144 77.8
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.151 174.5
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.153 252.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.154 171.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.154 171.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.155 77.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 41 41 0 0 0
41 235 118 0 0 0
41 118 235 0 0 0
0 0 0 90 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
6.4 -0.7 -0.7 0 0 0
-0.7 5.8 -2.8 0 0 0
-0.7 -2.8 5.8 0 0 0
0 0 0 11.1 0 0
0 0 0 0 21.3 0
0 0 0 0 0 21.3
Shear Modulus GV
66 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrFeO2 (mp-24964) 0.1288 0.002 3
MgNiH2 (mp-1017509) 0.1988 0.030 3
BaAgO2 (mp-996990) 0.1063 0.000 3
LaNiO2 (mp-25097) 0.2476 0.433 3
BaCuS2 (mp-1096843) 0.1940 0.101 3
Ba2Pd(OF)2 (mp-6123) 0.5633 0.052 4
Sr2Cu(OF)2 (mp-1025280) 0.5993 0.027 4
CO3 (mp-995196) 0.5563 3.070 2
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
-5.6414 eV
Corrected Energy
-23.9395 eV
Uncorrected energy = -22.5655 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Corrected energy = -23.9395 eV

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)