material

Mg4Ta2O9

ID:

mp-17481

DOI:

10.17188/1192528


Tags: Tetramagnesium tri-mue-oxo-hexaoxoditantalate

Material Details

Final Magnetic Moment
0.020 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.260 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
6.00 g/cm3

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

Decomposes To
Stable
Band Gap
4.212 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
P3c1 [165]
Hall
-P 3 2"c
Point Group
3m
Crystal System
trigonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 23.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.007 305.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.007 94.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 164.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.009 70.6
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.011 77.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.012 23.5
LiNbO3 (mp-3731) <1 1 1> <1 1 1> 0.013 130.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.013 305.8
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.014 73.9
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.015 128.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.016 282.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.016 305.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.023 141.2
BN (mp-984) <0 0 1> <0 0 1> 0.032 70.6
C (mp-48) <0 0 1> <0 0 1> 0.038 164.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.042 117.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.044 305.8
TiO2 (mp-390) <1 0 0> <1 1 1> 0.045 260.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.071 211.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.105 352.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.108 376.4
Mg (mp-153) <0 0 1> <0 0 1> 0.109 164.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.113 305.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.114 141.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.122 282.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.130 258.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.131 376.4
C (mp-48) <1 1 1> <1 0 1> 0.149 232.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.166 211.7
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.170 310.4
GaN (mp-804) <1 0 1> <0 0 1> 0.170 329.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.177 305.8
Mg (mp-153) <1 0 0> <1 0 0> 0.177 147.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.181 282.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.182 295.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.191 282.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.197 164.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.198 164.7
C (mp-66) <1 1 0> <1 0 1> 0.198 310.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.199 295.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.216 282.3
CdS (mp-672) <1 0 1> <1 0 1> 0.220 232.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.222 282.3
Ni (mp-23) <1 1 1> <0 0 1> 0.227 282.3
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.232 77.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.234 188.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.244 352.9
C (mp-66) <1 1 1> <0 0 1> 0.244 282.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
271 112 78 -14 0 0
112 271 78 14 0 0
78 78 263 0 0 0
-14 14 0 66 0 0
0 0 0 0 66 -14
0 0 0 0 -14 80
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.8 -0.9 1.3 0 0
-1.8 4.7 -0.9 -1.3 0 0
-0.9 -0.9 4.3 0 0 0
1.3 -1.3 0 15.6 0 0
0 0 0 0 15.6 2.7
0 0 0 0 2.7 13
Shear Modulus GV
78 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb2Co4O9 (mp-638676) 0.1309 0.000 3
Ta2Co4O9 (mp-863916) 0.0976 0.356 3
Mg4Nb2O9 (mp-17841) 0.0394 0.000 3
TiNiO3 (mp-853130) 0.1771 0.014 3
TiNiO3 (mp-18732) 0.1788 0.000 3
Mg2VWO6 (mvc-5881) 0.2028 0.018 4
Mg2MoWO6 (mvc-5910) 0.2266 0.031 4
Mg2TiWO6 (mvc-5939) 0.2268 0.128 4
Mg2CrWO6 (mvc-5960) 0.2366 0.047 4
InNi2SbO6 (mp-1078367) 0.2273 0.000 4
Sc2O3 (mp-755313) 0.2800 0.039 2
V2O3 (mp-715514) 0.2874 0.003 2
Al2O3 (mp-776490) 0.2823 0.048 2
Ga2O3 (mp-1243) 0.2754 0.030 2
Fe2O3 (mp-796253) 0.2875 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.4046 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.5285 0.081 5
Li4MnV2WO12 (mp-773239) 0.6295 0.088 5
Li4Mn2TeWO12 (mp-768044) 0.4987 0.054 5
Li4V2CrTeO12 (mp-775632) 0.5620 0.181 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ta_pv O
Final Energy/Atom
-7.8139 eV
Corrected Energy
-247.0582 eV
-247.0582 eV = -234.4170 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65301
Submitted by
User remarks:
  • Tetramagnesium tri-mue-oxo-hexaoxoditantalate

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)