material

Sr2FeSO3

ID:

mvc-3245

DOI:

10.17188/1320493


Material Details

Final Magnetic Moment
8.066 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.334 eV

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

Energy Above Hull / Atom
0.191 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
4.41 g/cm3

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

Decomposes To
Sr2Fe2O5 + SrS + SrSO4
Band Gap
0.222 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/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
BN (mp-984) <1 1 0> <1 0 0> -0.003 233.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.001 208.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.003 64.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.003 144.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.004 16.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.004 144.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.010 116.9
C (mp-66) <1 0 0> <0 0 1> 0.015 64.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.019 292.1
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.022 303.0
SiC (mp-7631) <1 1 0> <1 0 1> 0.023 242.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.027 84.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.031 144.5
PbS (mp-21276) <1 1 1> <1 1 0> 0.035 247.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.040 32.1
Al (mp-134) <1 1 1> <1 1 1> 0.054 84.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.061 64.2
SiC (mp-7631) <1 1 1> <1 0 1> 0.064 242.4
C (mp-48) <1 1 0> <1 0 0> 0.064 233.7
CdS (mp-672) <1 0 0> <0 0 1> 0.064 256.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.066 233.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.069 116.9
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.070 165.3
InP (mp-20351) <1 1 1> <1 1 0> 0.070 247.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.071 247.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.073 16.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.086 292.1
CdS (mp-672) <0 0 1> <1 1 0> 0.099 247.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.109 175.3
Ni (mp-23) <1 1 1> <0 0 1> 0.110 337.2
CdS (mp-672) <1 1 1> <0 0 1> 0.112 208.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.116 128.5
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.118 181.8
AlN (mp-661) <1 1 0> <1 0 1> 0.121 242.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.123 64.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.125 160.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.126 240.9
Al (mp-134) <1 0 0> <0 0 1> 0.131 16.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.134 292.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.135 208.8
Au (mp-81) <1 1 0> <0 0 1> 0.141 273.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.144 80.3
BN (mp-984) <1 0 0> <0 0 1> 0.148 96.3
Ni (mp-23) <1 1 0> <1 0 0> 0.151 175.3
BN (mp-984) <1 1 1> <1 0 0> 0.153 233.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.155 256.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.161 160.6
C (mp-66) <1 1 0> <1 0 0> 0.166 292.1
InP (mp-20351) <1 0 0> <0 0 1> 0.167 144.5
Cu (mp-30) <1 0 0> <0 0 1> 0.170 64.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 62 50 0 0 0
62 137 50 0 0 0
50 50 102 0 0 0
0 0 0 -38 0 0
0 0 0 0 -38 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
10 -3.3 -3.2 0 0 0
-3.3 10 -3.2 0 0 0
-3.2 -3.2 12.9 0 0 0
0 0 0 -26.5 0 0
0 0 0 0 -26.5 0
0 0 0 0 0 13.3
Shear Modulus GV
14 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
290 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
152 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
-4.72
Poisson's Ratio
-0.10

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
64
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Sr_sv Fe_pv S O
Final Energy/Atom
-5.9430 eV
Corrected Energy
-94.2080 eV
-94.2080 eV = -83.2013 eV (uncorrected energy) - 5.5407 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • type-Sr2CuMO3S_2-copper_free

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)