material

TaFeO4
ID:

mp-755628

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
AFM
Formation Energy / Atom
-2.757 eV

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

Energy Above Hull / Atom
0.003 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
7.38 g/cm3

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

Decomposes To
TaFeO4
Band Gap
0.221 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

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]
AlN (mp-661) <1 0 1> <0 0 1> 0.001 53.5
ZnO (mp-2133) <1 0 1> <0 1 1> 0.012 178.9
C (mp-48) <1 1 1> <1 0 1> 0.016 236.5
Al (mp-134) <1 1 0> <1 0 0> 0.021 115.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.022 133.7
Ag (mp-124) <1 1 1> <1 1 0> 0.023 149.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.053 115.7
Au (mp-81) <1 1 1> <1 1 0> 0.055 149.8
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.060 275.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.065 187.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.065 86.8
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.066 230.2
Mg (mp-153) <1 1 0> <1 1 1> 0.069 230.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.070 187.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.079 133.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.079 133.7
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.079 184.1
Ge (mp-32) <1 1 0> <0 0 1> 0.080 187.1
SiC (mp-7631) <1 0 1> <0 1 1> 0.093 143.1
BN (mp-984) <1 1 0> <1 0 0> 0.097 202.5
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.102 214.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.103 86.8
PbS (mp-21276) <1 0 0> <1 1 1> 0.103 322.2
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.116 178.9
SiC (mp-11714) <1 0 0> <0 1 0> 0.116 95.1
AlN (mp-661) <1 0 0> <0 1 0> 0.127 47.6
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.129 276.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.132 157.7
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.133 86.8
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.135 187.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.137 112.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.137 275.9
InP (mp-20351) <1 0 0> <1 1 1> 0.137 322.2
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.138 178.9
Si (mp-149) <1 0 0> <0 1 1> 0.141 178.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.151 71.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.166 133.7
GaTe (mp-542812) <0 0 1> <1 1 1> 0.168 230.2
SiC (mp-7631) <1 0 0> <0 1 1> 0.172 143.1
InAs (mp-20305) <1 1 0> <0 1 0> 0.175 214.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.182 26.7
Te2W (mp-22693) <0 1 0> <0 1 0> 0.184 214.0
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.185 112.3
Ge (mp-32) <1 0 0> <0 0 1> 0.185 133.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.188 157.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.191 157.7
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.192 214.0
CdS (mp-672) <1 1 0> <1 1 0> 0.196 149.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.197 166.4
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.198 230.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaGaO4 (mp-753378) 0.1832 0.033 3
Ga2WO6 (mp-770692) 0.1780 0.042 3
NiWO4 (mp-25094) 0.1824 0.000 3
NbFeO4 (mp-699369) 0.2002 0.048 3
TaFeO4 (mp-694839) 0.1834 0.036 3
AlCo(WO4)2 (mvc-670) 0.2467 0.136 4
AlMo(WO4)2 (mvc-685) 0.2405 0.092 4
AlV(WO4)2 (mvc-704) 0.2401 0.022 4
AlFe(WO4)2 (mvc-836) 0.2397 0.069 4
MnAl(WO4)2 (mvc-648) 0.2501 0.062 4
ZnF2 (mp-7709) 0.2235 0.006 2
MnF2 (mp-622966) 0.2526 0.009 2
MgH2 (mp-23711) 0.2240 0.001 2
GeO2 (mp-10913) 0.2250 0.041 2
SnO2 (mp-12978) 0.2278 0.018 2
SrLaMnRuO6 (mp-39239) 0.7443 0.094 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

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Ta_pv Fe_pv O
Final Energy/Atom
-8.5198 eV
Corrected Energy
-226.6433 eV
-226.6433 eV = -204.4747 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)