material

V3FeO8

ID:

mp-775001

DOI:

10.17188/1302709


Material Details

Final Magnetic Moment
7.012 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
-2.245 eV

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

Energy Above Hull / Atom
0.083 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
2.49 g/cm3

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

Decomposes To
V4Fe2O13 + VO2 + Fe2O3
Band Gap
1.294 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

Electronic Structure

Band Structure and Density of States

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

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]
C (mp-48) <1 0 0> <1 1 0> 0.003 57.4
CdS (mp-672) <1 0 1> <1 1 0> 0.003 229.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.003 229.4
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.003 161.3
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.005 161.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.005 163.8
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.005 129.6
Mg (mp-153) <1 1 0> <0 1 0> 0.007 201.7
GaP (mp-2490) <1 1 0> <1 1 1> 0.007 129.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.007 204.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.008 122.0
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.009 229.4
TePb (mp-19717) <1 1 0> <0 1 1> 0.009 302.7
Ag (mp-124) <1 1 0> <1 1 1> 0.009 194.4
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.010 201.7
Mg (mp-153) <1 1 1> <0 1 0> 0.010 121.0
CdS (mp-672) <1 1 0> <0 1 0> 0.010 201.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.011 152.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.012 172.1
CdS (mp-672) <1 0 0> <1 0 1> 0.014 203.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.014 30.5
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.015 161.3
Mg (mp-153) <0 0 1> <0 1 0> 0.015 121.0
Au (mp-81) <1 1 0> <1 1 1> 0.016 194.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.017 229.4
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.018 50.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.019 114.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.019 61.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.019 201.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.020 30.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.020 152.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.020 122.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.020 122.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.020 152.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.021 274.4
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.021 129.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.022 30.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.022 335.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.022 152.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.023 324.0
C (mp-48) <1 1 0> <1 1 0> 0.024 229.4
SiC (mp-11714) <1 1 1> <1 1 1> 0.024 324.0
Ni (mp-23) <1 0 0> <0 0 1> 0.025 61.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.025 243.9
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.026 242.0
SiC (mp-11714) <1 0 0> <0 1 1> 0.027 252.2
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.027 129.6
Si (mp-149) <1 1 0> <1 1 1> 0.027 129.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.028 229.4
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.028 129.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 0 -0 -0 1 1
0 25 -2 -0 3 -0
-0 -2 25 -0 1 -0
-0 -0 -0 9 -0 0
1 3 1 -0 13 -0
1 -0 -0 0 -0 19
Compliance Tensor Sij (10-12Pa-1)
64.6 0.3 0.8 1.6 -7.7 -2.9
0.3 41.9 3.5 1.2 -9.5 0.8
0.8 3.5 40.1 1.3 -4.1 0.5
1.6 1.2 1.3 114.5 2.1 0
-7.7 -9.5 -4.1 2.1 82.7 1
-2.9 0.8 0.5 0 1 52.4
Shear Modulus GV
13 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
-0.06

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlAsO4 (mp-7849) 0.1895 0.000 3
BPO4 (mp-3589) 0.1887 0.000 3
CoPO4 (mp-850481) 0.2518 0.187 3
V3NiO8 (mp-771790) 0.2332 0.191 3
BeSO4 (mp-5046) 0.1854 0.000 3
CsBeAsO4 (mp-9113) 0.5820 0.000 4
Rb2Al2Si3O10 (mp-975622) 0.5999 0.009 4
KSi2BO6 (mp-1019889) 0.5456 0.000 4
K2Al2Si3O10 (mp-1019744) 0.5752 0.018 4
LiB(SO4)2 (mp-1020106) 0.5771 0.000 4
SiO2 (mp-557024) 0.3147 0.056 2
CeSe2 (mp-1080262) 0.2768 0.511 2
CeSe2 (mp-1080272) 0.2906 0.510 2
CeSe2 (mp-1080291) 0.3133 0.508 2
CeSe2 (mp-1080311) 0.3140 0.513 2
RbZnB(PO4)2 (mp-557658) 0.5616 0.000 5
CsZnB(PO4)2 (mp-560244) 0.4808 0.000 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
V: 3.25 eV
Fe: 5.3 eV
Pseudopotentials
VASP PAW: V_pv Fe_pv O
Final Energy/Atom
-7.4037 eV
Corrected Energy
-102.2422 eV
-102.2422 eV = -88.8449 eV (uncorrected energy) - 7.7790 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)