material

MnWO4
ID:

mp-19407
DOI:

10.17188/1194417

Tags: Manganese tungstate High pressure experimental phase Manganese wolframate Huebnerite

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
-2.214 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
6.87 g/cm3

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

Decomposes To
Stable
Band Gap
1.584 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]
Cu (mp-30) <1 0 0> <1 0 0> 0.004 209.8
WS2 (mp-224) <0 0 1> <0 1 0> 0.008 150.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.008 150.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.019 269.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.022 209.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.022 119.9
Mg (mp-153) <0 0 1> <0 1 0> 0.023 150.0
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.023 274.9
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.027 149.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.029 89.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.029 209.8
PbSe (mp-2201) <1 1 1> <1 0 0> 0.039 269.8
Te2W (mp-22693) <1 0 1> <0 0 1> 0.040 200.1
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.042 142.9
TiO2 (mp-390) <0 0 1> <1 1 1> 0.046 244.4
Cu (mp-30) <1 1 1> <1 0 0> 0.046 89.9
Ag (mp-124) <1 0 0> <0 1 1> 0.056 189.9
GaSb (mp-1156) <1 1 1> <1 0 0> 0.057 269.8
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.061 324.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.068 269.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.071 200.1
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.075 244.4
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.076 210.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.076 299.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.076 228.7
CdSe (mp-2691) <1 1 1> <1 0 0> 0.077 269.8
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.082 210.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.090 343.1
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.090 285.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.090 195.2
Au (mp-81) <1 0 0> <0 1 1> 0.093 189.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.094 97.8
Al (mp-134) <1 0 0> <1 1 0> 0.095 195.2
Mg (mp-153) <1 0 1> <1 0 1> 0.097 168.1
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.098 199.9
GaTe (mp-542812) <1 0 0> <0 1 0> 0.110 224.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.110 269.8
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.114 269.8
C (mp-48) <1 1 0> <0 0 1> 0.116 200.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.119 57.2
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.122 324.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.122 210.1
Si (mp-149) <1 1 1> <1 0 0> 0.127 209.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.129 210.1
C (mp-48) <1 1 1> <0 0 1> 0.129 200.1
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.130 273.2
Ge (mp-32) <1 0 0> <1 0 1> 0.132 168.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.134 209.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.136 89.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.143 209.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
246 87 97 0 -18 0
87 177 91 0 5 0
97 91 187 0 -8 0
0 0 0 40 0 7
-18 5 -8 0 64 0
0 0 0 7 0 67
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.7 -2 0 1.5 0
-1.7 8.1 -3.1 0 -1.5 0
-2 -3.1 7.9 0 0.6 0
0 0 0 25.3 0 -2.7
1.5 -1.5 0.6 0 16.2 0
0 0 0 -2.7 0 15.3
Shear Modulus GV
57 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbInO4 (mp-9595) 0.1395 0.000 3
TaInO4 (mp-8979) 0.1306 0.000 3
MnReO4 (mp-31906) 0.1323 0.049 3
FeWO4 (mp-19421) 0.1485 0.000 3
ZnWO4 (mp-18918) 0.1236 0.000 3
LiV3O5F3 (mp-764776) 0.3338 0.047 4
InCu(MoO4)2 (mp-618075) 0.2630 0.037 4
YV(WO4)2 (mvc-706) 0.3256 0.021 4
YMo(WO4)2 (mvc-742) 0.3074 0.054 4
YCr(WO4)2 (mvc-807) 0.3347 0.059 4
VO2 (mp-1094031) 0.4075 0.018 2
MgH2 (mp-23711) 0.3914 0.001 2
PbO2 (mp-20633) 0.3941 0.006 2
SnO2 (mp-12978) 0.4069 0.018 2
TiO2 (mp-1439) 0.3519 0.032 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
Mn: 3.9 eV
W: 6.2 eV
Pseudopotentials
VASP PAW: Mn_pv W_pv O
Final Energy/Atom
-7.7262 eV
Corrected Energy
-110.4227 eV
Uncorrected energy = -92.7147 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV Corrected energy = -110.4227 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 67910
  • 67926
  • 248759
  • 67906
  • 67908
  • 67909
  • 188904
  • 27303
  • 15850
  • 67907
Submitted by
User remarks:
  • Manganese tungstate
  • High pressure experimental phase
  • Huebnerite

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)