material

Li7VP4

ID:

mp-675045

DOI:

10.17188/1282563


Material Details

Final Magnetic Moment
0.001 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
-0.225 eV

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

Energy Above Hull / Atom
0.463 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
2.34 g/cm3

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

Decomposes To
VP2 + VP + Li3P
Band Gap
0.000 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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.

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]
ZnO (mp-2133) <1 0 1> <0 1 1> 0.004 217.7
AlN (mp-661) <1 1 1> <1 -1 0> 0.005 227.0
Mg (mp-153) <1 1 1> <0 1 1> 0.006 272.1
CaF2 (mp-2741) <1 1 0> <1 -1 0> 0.007 302.6
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.008 268.3
WS2 (mp-224) <1 0 1> <0 1 0> 0.009 322.7
LiF (mp-1138) <1 0 0> <1 1 -1> 0.011 183.7
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.012 268.3
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.012 272.1
TiO2 (mp-2657) <1 1 1> <0 1 -1> 0.013 320.2
C (mp-48) <1 1 0> <0 1 -1> 0.013 266.8
GaP (mp-2490) <1 1 0> <1 -1 0> 0.015 302.6
GdScO3 (mp-5690) <0 1 1> <1 1 -1> 0.018 275.5
GaN (mp-804) <0 0 1> <1 1 0> 0.019 276.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.023 221.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.023 221.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.024 221.8
C (mp-48) <0 0 1> <0 0 1> 0.024 178.7
BaTiO3 (mp-5986) <1 0 1> <1 -1 0> 0.025 302.6
Ag (mp-124) <1 0 0> <1 0 -1> 0.028 222.4
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> 0.030 250.2
CdS (mp-672) <1 0 1> <1 0 0> 0.031 295.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.031 143.0
ZnO (mp-2133) <1 0 0> <0 1 0> 0.034 282.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.035 286.0
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.036 282.4
C (mp-66) <1 0 0> <0 1 0> 0.037 201.7
GaN (mp-804) <1 0 1> <1 -1 1> 0.042 271.6
GaTe (mp-542812) <1 0 0> <1 -1 0> 0.045 227.0
WS2 (mp-224) <1 0 0> <0 1 0> 0.045 322.7
Au (mp-81) <1 0 0> <1 0 -1> 0.046 222.4
GdScO3 (mp-5690) <1 1 1> <0 1 1> 0.048 217.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.050 295.8
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.052 322.7
SrTiO3 (mp-4651) <1 0 0> <1 -1 0> 0.054 302.6
Te2Mo (mp-602) <0 0 1> <1 -1 1> 0.054 271.6
Al (mp-134) <1 0 0> <0 1 0> 0.055 282.4
PbS (mp-21276) <1 0 0> <0 1 0> 0.057 322.7
AlN (mp-661) <0 0 1> <0 1 0> 0.058 201.7
MgF2 (mp-1249) <1 1 0> <1 -1 0> 0.058 302.6
TbScO3 (mp-31119) <0 1 1> <1 1 -1> 0.059 275.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.059 214.5
C (mp-48) <1 0 0> <0 0 1> 0.059 214.5
Ni (mp-23) <1 1 1> <0 1 1> 0.061 272.1
Ni (mp-23) <1 1 0> <0 1 0> 0.062 282.4
LiAlO2 (mp-3427) <1 0 0> <1 0 -1> 0.063 296.5
Mg (mp-153) <0 0 1> <1 -1 0> 0.065 227.0
Al (mp-134) <1 1 0> <1 0 0> 0.067 295.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.067 282.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.068 282.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 10 13 1 1 4
10 73 26 -7 3 -5
13 26 66 -3 7 -2
1 -7 -3 16 -1 -2
1 3 7 -1 7 -0
4 -5 -2 -2 -0 11
Compliance Tensor Sij (10-12Pa-1)
21.8 -3.1 -3.6 -5.1 0.4 -11
-3.1 17.5 -5.6 8.2 0.7 9
-3.6 -5.6 20.1 0.6 -18.5 2.8
-5.1 8.2 0.6 70 5.5 17.6
0.4 0.7 -18.5 5.5 162.6 1.1
-11 9 2.8 17.6 1.1 99.3
Shear Modulus GV
16 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
2.10
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrLaCl5 (mp-851090) 0.5633 0.078 3
Sm2(MnBi2)3 (mp-569487) 0.5903 0.140 3
Na2Sr3As4 (mp-677245) 0.6262 0.115 3
BaYF5 (mp-754920) 0.6042 0.062 3
BaYF5 (mp-778071) 0.6079 0.073 3
Mg2Si3 (mp-1072996) 0.5243 0.248 2
Mg4Si3 (mp-1074272) 0.4805 0.168 2
Mg4Si3 (mp-1074382) 0.5483 0.147 2
Mg3Si4 (mp-1075269) 0.5465 0.228 2
Mg5Si6 (mp-1075510) 0.5410 0.201 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv V_pv P
Final Energy/Atom
-3.9004 eV
Corrected Energy
-93.6107 eV
Uncorrected energy = -93.6107 eV Corrected energy = -93.6107 eV

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)