material

Li3VO4

ID:

mp-19219

DOI:

10.17188/1194082


Tags: Trilithium vanadate(V) Trilithium vanadate Lithium vanadate

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
NM
Formation Energy / Atom
-2.514 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
2.54 g/cm3

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

Decomposes To
Stable
Band Gap
4.034 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 19002 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%)

X-Ray Absorption Spectra

FEFF XANES

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

Apply Gaussian smoothing:

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]
BN (mp-984) <1 0 1> <0 1 0> 0.002 161.2
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.003 239.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.003 35.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.003 35.3
InP (mp-20351) <1 0 0> <0 1 1> 0.003 212.8
C (mp-66) <1 0 0> <0 1 1> 0.004 127.7
BN (mp-984) <1 0 0> <0 0 1> 0.005 194.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.006 27.8
WS2 (mp-224) <1 1 1> <1 0 1> 0.007 314.4
Mg (mp-153) <0 0 1> <1 0 0> 0.008 35.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.011 250.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.020 105.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.021 141.1
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.027 269.5
Si (mp-149) <1 0 0> <1 0 1> 0.028 89.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.028 89.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.032 141.1
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.032 212.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.033 55.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.034 47.8
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.035 225.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.036 334.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.036 35.3
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.040 85.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.040 44.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.042 27.8
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.046 42.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.048 134.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.053 134.7
GaN (mp-804) <1 0 1> <0 1 0> 0.055 225.7
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.059 64.5
NaCl (mp-22862) <1 1 1> <1 0 1> 0.061 224.5
PbS (mp-21276) <1 0 0> <0 1 1> 0.065 212.8
GaN (mp-804) <0 0 1> <1 0 0> 0.070 35.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.072 305.7
GaP (mp-2490) <1 0 0> <1 0 1> 0.072 89.8
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.075 44.9
Cu (mp-30) <1 1 1> <0 1 0> 0.077 225.7
KCl (mp-23193) <1 0 0> <0 1 0> 0.078 161.2
Ge (mp-32) <1 0 0> <1 0 1> 0.079 134.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.080 194.5
LiF (mp-1138) <1 1 1> <0 1 0> 0.081 257.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.084 105.8
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.092 334.5
GaN (mp-804) <1 0 0> <1 1 0> 0.097 239.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.098 176.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.100 89.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.101 32.2
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.104 225.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.105 333.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 46 40 0 0 0
46 111 39 0 0 0
40 39 96 0 0 0
0 0 0 37 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
11.8 -3.7 -3.4 0 0 0
-3.7 11.6 -3.2 0 0 0
-3.4 -3.2 13.1 0 0 0
0 0 0 27.3 0 0
0 0 0 0 31.7 0
0 0 0 0 0 31.1
Shear Modulus GV
33 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3AsO4 (mp-9197) 0.0677 0.000 3
MgGeN2 (mp-7798) 0.2372 0.000 3
Li3CrO4 (mp-770632) 0.0530 0.000 3
Li3VS4 (mp-755642) 0.0512 0.036 3
Mg2TaN3 (mp-1029442) 0.2280 0.000 3
Li2AlVO4 (mp-770519) 0.1320 0.089 4
Li4VCo3O8 (mp-766824) 0.1037 0.076 4
Li2CoGeO4 (mp-769776) 0.1235 0.000 4
Li2CoGeO4 (mp-769771) 0.1358 0.004 4
Li2AlVO4 (mp-769765) 0.1292 0.088 4
ZnP2 (mp-2782) 0.3601 0.000 2
MgO (mp-775808) 0.3618 0.086 2
ZnP2 (mp-11025) 0.3621 0.000 2
FeO (mp-781777) 0.3205 0.085 2
BC7 (mp-1080030) 0.3990 0.242 2
Sn (mp-949028) 0.5114 0.027 1
Si (mp-971662) 0.5087 0.063 1
C (mp-1078845) 0.4545 0.265 1
C (mp-1080826) 0.5030 0.298 1
Ge (mp-1091415) 0.5102 0.022 1
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
Pseudopotentials
VASP PAW: Li_sv O V_pv
Final Energy/Atom
-6.2712 eV
Corrected Energy
-109.3217 eV
-109.3217 eV = -100.3394 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 239303
  • 193378
  • 19002
Submitted by
User remarks:
  • Trilithium vanadate(V)

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)