material

FeWO4

ID:

mp-19421

DOI:

10.17188/1194432


Tags: Iron tungstate Ferberite Wolframite light

Material Details

Final Magnetic Moment
4.000 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
-2.095 eV

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

Energy Above Hull / Atom
0.000 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
7.12 g/cm3

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

Decomposes To
Stable
Band Gap
2.395 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

Topological data for ICSD ID 15192 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 0> <1 0 0> 0.002 117.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.007 55.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.007 139.0
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.011 320.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.017 139.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.018 55.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.048 139.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.052 230.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.057 88.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.059 278.0
Cu (mp-30) <1 1 0> <0 1 0> 0.063 73.9
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.063 260.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.063 139.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.066 111.2
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.067 98.5
C (mp-66) <1 0 0> <1 0 1> 0.070 204.1
AlN (mp-661) <1 1 1> <0 1 0> 0.072 172.5
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.075 123.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.076 238.4
KCl (mp-23193) <1 0 0> <1 1 1> 0.077 286.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.082 238.4
Al (mp-134) <1 1 1> <1 0 1> 0.084 285.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.087 139.0
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.089 230.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.094 305.8
NaCl (mp-22862) <1 0 0> <1 0 1> 0.101 163.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.103 192.0
SiC (mp-8062) <1 1 0> <1 1 1> 0.104 190.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.105 222.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.110 235.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.112 55.6
SiC (mp-8062) <1 1 1> <0 1 1> 0.113 334.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.114 333.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.114 115.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.116 147.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.116 192.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.117 139.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.117 122.4
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.124 197.1
LiF (mp-1138) <1 0 0> <0 1 1> 0.124 185.7
Te2W (mp-22693) <1 1 0> <0 1 0> 0.125 221.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.125 192.0
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.129 163.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.135 95.4
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.137 123.2
C (mp-66) <1 1 1> <1 0 0> 0.140 88.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.140 88.4
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.142 265.2
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.144 88.4
InAs (mp-20305) <1 1 1> <1 0 0> 0.145 265.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
261 95 100 0 -19 0
95 217 104 0 6 0
100 104 200 0 1 0
0 0 0 30 0 -3
-19 6 1 0 70 0
0 0 0 -3 0 61
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.4 -1.9 0 1.5 0
-1.4 6.5 -2.7 0 -0.9 0
-1.9 -2.7 7.3 0 -0.4 0
0 0 0 33.1 0 1.5
1.5 -0.9 -0.4 0 14.8 0
0 0 0 1.5 0 16.5
Shear Modulus GV
57 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoWO4 (mp-558395) 0.1183 0.000 3
MnReO4 (mp-31906) 0.1707 0.050 3
MgWO4 (mp-18875) 0.1063 0.000 3
MnWO4 (mp-19407) 0.1485 0.000 3
CoWO4 (mp-19092) 0.1647 0.000 3
AlMo(WO4)2 (mvc-685) 0.3103 0.034 4
YV(WO4)2 (mvc-706) 0.3087 0.036 4
YMo(WO4)2 (mvc-742) 0.2321 0.014 4
YCr(WO4)2 (mvc-807) 0.3004 0.068 4
TaAl(WO4)2 (mvc-640) 0.3148 0.066 4
ZnF2 (mp-7709) 0.3878 0.006 2
MnF2 (mp-622966) 0.3959 0.004 2
VO2 (mp-1094031) 0.3813 0.017 2
MgH2 (mp-23711) 0.3743 0.001 2
SnO2 (mp-12978) 0.3695 0.018 2
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
W: 6.2 eV
Pseudopotentials
VASP PAW: Fe_pv W_pv O
Final Energy/Atom
-7.3017 eV
Corrected Energy
-107.4071 eV
-107.4071 eV = -87.6208 eV (uncorrected energy) - 14.1680 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26811
  • 15192
  • 26843
  • 15193
  • 64733
Submitted by
User remarks:
  • Iron tungstate
  • Ferberite

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)