material

Sr2Co2O5

ID:

mp-556076

DOI:

10.17188/1269156


Tags: Unnamed_Brownmillerite High pressure experimental phase Brownmillerite

Material Details

Final Magnetic Moment
14.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.200 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
5.08 g/cm3

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

Decomposes To
Stable
Band Gap
0.161 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material

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]
TiO2 (mp-390) <1 1 1> <0 1 0> 0.008 324.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.014 142.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.024 211.3
Te2W (mp-22693) <0 0 1> <0 0 1> 0.038 332.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.041 271.6
Cu (mp-30) <1 1 0> <1 -1 1> 0.046 276.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.050 211.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.054 120.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.062 142.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.069 189.7
SiO2 (mp-6930) <1 0 1> <1 1 -1> 0.073 318.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.075 237.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.075 237.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.078 189.7
Si (mp-149) <1 1 1> <1 -1 1> 0.079 207.1
CeO2 (mp-20194) <1 1 1> <1 -1 1> 0.079 207.1
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.080 189.0
LiF (mp-1138) <1 1 0> <0 1 1> 0.081 189.0
Ni (mp-23) <1 0 0> <1 0 1> 0.089 255.2
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.090 324.7
Ge (mp-32) <1 1 0> <0 1 1> 0.094 189.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.098 237.1
Mg (mp-153) <1 0 0> <0 0 1> 0.098 181.1
C (mp-48) <1 0 0> <1 1 1> 0.100 175.3
Bi2Te3 (mp-34202) <0 0 1> <1 -1 1> 0.104 69.0
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.105 251.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.105 284.5
GaN (mp-804) <1 1 0> <1 -1 1> 0.107 207.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.108 271.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.111 92.8
BN (mp-984) <1 1 0> <0 0 1> 0.113 301.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.114 332.0
NdGaO3 (mp-3196) <0 1 0> <1 1 -1> 0.115 127.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.116 189.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.117 271.6
AlN (mp-661) <0 0 1> <0 1 0> 0.118 232.0
C (mp-48) <0 0 1> <0 0 1> 0.120 211.3
Fe2O3 (mp-24972) <0 0 1> <1 1 -1> 0.121 254.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.121 237.1
Te2Mo (mp-602) <1 0 0> <1 -1 1> 0.122 276.1
GaAs (mp-2534) <1 1 0> <0 1 1> 0.125 189.0
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.129 92.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.134 241.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.137 332.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.144 142.3
C (mp-48) <1 1 1> <0 0 1> 0.147 301.8
Si (mp-149) <1 1 0> <1 1 -1> 0.151 127.3
CeO2 (mp-20194) <1 1 0> <1 1 -1> 0.151 127.3
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.152 189.0
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.154 232.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 83 70 -0 0 0
83 120 39 -0 -1 0
70 39 153 -0 0 0
-0 -0 -0 45 0 -0
0 -1 0 0 52 -0
0 0 0 -0 -0 55
Compliance Tensor Sij (10-12Pa-1)
10.9 -6.4 -3.3 0 -0.1 0
-6.4 12.8 -0.3 0 0.2 0
-3.3 -0.3 8.1 0 -0.1 0
0 0 0 22.1 0 0
-0.1 0.2 -0.1 0 19.1 0
0 0 0 0 0 18
Shear Modulus GV
47 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2V2GaO7 (mvc-405) 0.5980 0.231 4
Ca2YMnO5 (mvc-6185) 0.5676 0.124 4
Ca2MnGaO5 (mp-630403) 0.6135 0.000 4
Ca2MnGaO5 (mp-25018) 0.6208 0.000 4
Sr2MnGaO5 (mp-542432) 0.3405 0.000 4
Ba2In2O5 (mp-20546) 0.5299 0.000 3
Sr2Co2O5 (mp-549498) 0.1441 0.005 3
Sr2Fe2O5 (mp-561589) 0.4952 0.000 3
Sr2Co2O5 (mp-645208) 0.1785 0.007 3
La4Zn3O9 (mp-770296) 0.6144 0.097 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Sr_sv Co O
Final Energy/Atom
-6.0899 eV
Corrected Energy
-124.1367 eV
-124.1367 eV = -109.6178 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162241
  • 173695
  • 162240
  • 173696
  • 173697
Submitted by
User remarks:
  • Unnamed_Brownmillerite
  • High pressure experimental phase
  • Strontium cobalt oxide (1/1/2.5)

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)