material

Sr4Fe4O11

ID:

mp-690536

DOI:

10.17188/1284518


Material Details

Final Magnetic Moment
36.057 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
-2.399 eV

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

Energy Above Hull / Atom
0.019 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
5.09 g/cm3

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

Decomposes To
Fe2O3 + Sr8Fe8O23 + Sr21Fe14O47
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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
GaN (mp-804) <0 0 1> <1 1 0> 0.000 107.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.003 87.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.005 107.4
Ag (mp-124) <1 0 0> <0 1 0> 0.006 311.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.006 249.2
Cu (mp-30) <1 1 0> <0 0 1> 0.012 351.7
GaN (mp-804) <1 1 0> <0 0 1> 0.015 87.9
PbSe (mp-2201) <1 0 0> <0 1 0> 0.016 311.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.019 62.3
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.020 76.2
Au (mp-81) <1 0 0> <0 1 0> 0.023 311.5
C (mp-48) <0 0 1> <0 0 1> 0.025 351.7
CdS (mp-672) <1 0 0> <0 1 1> 0.028 228.7
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.028 249.2
GaSb (mp-1156) <1 0 0> <0 1 0> 0.031 311.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.032 44.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.043 44.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.047 175.1
CdSe (mp-2691) <1 0 0> <0 1 0> 0.048 311.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.059 351.7
Mg (mp-153) <1 0 0> <0 1 0> 0.061 249.2
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.087 249.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.089 262.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.095 186.9
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.115 311.5
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.118 228.7
BN (mp-984) <0 0 1> <0 0 1> 0.120 351.7
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.122 228.7
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.127 107.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.133 262.6
SiC (mp-11714) <0 0 1> <0 1 1> 0.133 305.0
SiC (mp-7631) <0 0 1> <0 1 1> 0.137 305.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.142 219.8
GaN (mp-804) <1 0 1> <1 1 1> 0.153 116.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.158 351.7
Mg (mp-153) <1 1 0> <0 0 1> 0.160 87.9
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.179 311.5
C (mp-48) <1 0 0> <1 0 1> 0.180 98.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.180 307.8
InAs (mp-20305) <1 0 0> <0 1 0> 0.201 311.5
Mg (mp-153) <0 0 1> <0 1 1> 0.206 228.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.207 219.8
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.208 305.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.208 307.8
TiO2 (mp-390) <1 1 0> <0 0 1> 0.208 263.8
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.210 228.7
WS2 (mp-224) <0 0 1> <0 1 1> 0.210 228.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.233 307.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.246 219.8
Ni (mp-23) <1 0 0> <0 1 1> 0.247 305.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 86 82 0 0 0
86 202 67 0 0 0
82 67 219 0 0 0
0 0 0 72 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
6 -2 -1.6 0 0 0
-2 6.2 -1.1 0 0 0
-1.6 -1.1 5.5 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.5 0
0 0 0 0 0 13.4
Shear Modulus GV
71 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Sr_sv Fe_pv O
Final Energy/Atom
-6.4104 eV
Corrected Energy
-280.9080 eV
-280.9080 eV = -243.5936 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 15.4504 eV (MP Anion Correction)

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)