material

Sr3Fe2S2O5

ID:

mvc-3224

DOI:

10.17188/1320480


Material Details

Final Magnetic Moment
8.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.191 eV

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

Energy Above Hull / Atom
0.222 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
4.51 g/cm3

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

Decomposes To
SrSO4 + Sr2Fe2O5 + SrS + FeO
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
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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 130.3
Al (mp-134) <1 0 0> <0 0 1> 0.002 16.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.003 16.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.003 211.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.004 309.4
Cu (mp-30) <1 0 0> <0 0 1> 0.010 65.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.013 81.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.016 32.6
Al (mp-134) <1 1 1> <0 0 1> 0.016 309.4
Ni (mp-23) <1 1 0> <0 0 1> 0.021 244.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.022 146.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.025 179.1
AlN (mp-661) <1 0 1> <0 0 1> 0.026 195.4
CdS (mp-672) <1 0 0> <0 0 1> 0.047 260.5
Ni (mp-23) <1 1 1> <0 0 1> 0.049 341.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.055 244.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.057 114.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.070 146.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.072 309.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.074 284.1
C (mp-48) <1 0 0> <0 0 1> 0.077 309.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.085 325.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.087 276.8
Mg (mp-153) <1 0 1> <0 0 1> 0.090 374.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.093 32.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.093 211.7
Al (mp-134) <1 1 0> <0 0 1> 0.105 114.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.108 227.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.111 130.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.126 94.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.127 97.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.128 65.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.128 309.4
Mg (mp-153) <0 0 1> <0 0 1> 0.131 325.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.131 325.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.131 325.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.139 32.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.150 325.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.155 146.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.156 16.3
LiF (mp-1138) <1 1 0> <1 0 0> 0.159 94.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.160 309.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.160 276.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.164 260.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.169 130.3
BN (mp-984) <1 0 0> <0 0 1> 0.176 97.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.193 244.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.194 358.2
GaN (mp-804) <1 1 1> <0 0 1> 0.201 244.2
C (mp-66) <1 0 0> <0 0 1> 0.212 65.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 82 41 0 0 0
82 155 41 0 0 0
41 41 104 0 0 0
0 0 0 -37 0 0
0 0 0 0 -37 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
9.3 -4.4 -2 0 0 0
-4.4 9.3 -2 0 0 0
-2 -2 11.2 0 0 0
0 0 0 -27.2 0 0
0 0 0 0 -27.2 0
0 0 0 0 0 11.6
Shear Modulus GV
19 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
607 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
313 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
-4.75
Poisson's Ratio
-0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
36
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Sr_sv Fe_pv S O
Final Energy/Atom
-5.9080 eV
Corrected Energy
-81.2003 eV
-81.2003 eV = -70.8960 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.8384 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • type-Sr3Cu2M2O5S2_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)