material

Sr2Fe2O5

ID:

mp-561589

DOI:

10.17188/1272181


Tags: Distrontium diferrate(III)

Material Details

Final Magnetic Moment
10.000 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
-2.495 eV

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

Energy Above Hull / Atom
< 0.001 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
4.79 g/cm3

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

Decomposes To
Sr2Fe2O5
Band Gap
0.752 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
Ima2 [46]
Hall
I 2 2a
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 51318 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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%)

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]
GaN (mp-804) <1 0 0> <1 1 0> 0.001 253.2
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.003 281.6
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.010 253.2
CdS (mp-672) <1 1 1> <1 1 1> 0.014 261.3
GaN (mp-804) <0 0 1> <0 0 1> 0.023 161.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.024 32.4
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.025 96.5
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.026 96.5
BN (mp-984) <1 1 1> <1 0 0> 0.027 272.7
LiF (mp-1138) <1 0 0> <0 1 1> 0.027 281.6
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.028 226.6
GaN (mp-804) <1 1 0> <0 1 0> 0.028 88.1
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.029 88.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.029 161.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.031 226.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.031 161.8
CdS (mp-672) <0 0 1> <0 0 1> 0.034 323.7
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.035 281.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.036 356.0
InP (mp-20351) <1 0 0> <0 1 1> 0.039 281.6
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.040 88.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 258.9
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.048 187.7
C (mp-66) <1 1 1> <0 0 1> 0.052 356.0
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.053 93.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.057 258.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.059 356.0
Te2W (mp-22693) <0 1 1> <1 0 1> 0.059 289.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.062 194.2
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.069 272.7
Au (mp-81) <1 0 0> <0 1 1> 0.079 281.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.080 161.8
Mg (mp-153) <1 0 0> <1 1 0> 0.080 253.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.104 194.2
Ni (mp-23) <1 1 0> <1 0 1> 0.120 193.0
C (mp-48) <0 0 1> <0 0 1> 0.121 258.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.129 226.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.131 253.2
BN (mp-984) <0 0 1> <0 0 1> 0.136 194.2
CdS (mp-672) <1 0 1> <0 1 0> 0.145 264.3
KCl (mp-23193) <1 1 0> <0 1 0> 0.152 176.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.163 129.5
BN (mp-984) <1 0 1> <0 0 1> 0.165 161.8
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.168 93.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.169 88.1
WS2 (mp-224) <0 0 1> <0 1 0> 0.169 88.1
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.171 126.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.172 32.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.173 126.6
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.174 281.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 100 61 0 0 0
100 174 82 0 0 0
61 82 191 0 0 0
0 0 0 58 0 0
0 0 0 0 48 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
8 -4.2 -0.7 0 0 0
-4.2 9.4 -2.7 0 0 0
-0.7 -2.7 6.6 0 0 0
0 0 0 17.3 0 0
0 0 0 0 20.7 0
0 0 0 0 0 15.8
Shear Modulus GV
54 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu2V2O5 (mp-1099750) 0.1742 0.006 3
Ba2In2O5 (mp-20546) 0.1690 0.000 3
Ca2Co2O5 (mp-1099786) 0.2045 0.021 3
Ca2Al2O5 (mp-10444) 0.2244 0.023 3
Sr2Fe2O5 (mp-616640) 0.0218 0.000 3
Ca2MnGaO5 (mp-630403) 0.3086 0.000 4
Sr2MnGaO5 (mp-542432) 0.3020 0.000 4
Sr8MnFe7O20 (mp-1076409) 0.2868 0.009 4
Sr8Fe7CoO20 (mp-1076165) 0.2395 0.004 4
Sr3Ca(Fe2O5)2 (mp-1076761) 0.2811 0.006 4
Sr2Ca6Fe3(CoO4)5 (mp-1076198) 0.3630 0.034 5
BaSr7MnFe7O20 (mp-1076473) 0.3976 0.016 5
La7SmCo6(CuO10)2 (mp-1076871) 0.3920 0.067 5
La7SmCo5Cu3O20 (mp-1076880) 0.3968 0.071 5
KNa7V7MoO20 (mp-1099669) 0.3970 0.079 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Sr_sv Fe_pv O
Final Energy/Atom
-6.4939 eV
Corrected Energy
-134.8457 eV
-134.8457 eV = -116.8908 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51324
  • 51328
  • 51323
  • 51319
  • 51329
  • 51327
  • 51320
  • 51318
  • 247822
  • 51326
  • 51322
  • 51321
  • 51330
  • 51331
  • 51325
  • 14150

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)