material

LiNiP

ID:

mp-754516

DOI:

10.17188/1289455


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
Non-magnetic
Formation Energy / Atom
-0.601 eV

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

Energy Above Hull / Atom
0.032 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
3.96 g/cm3

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

Decomposes To
LiNi3P2 + Li(NiP)2 + 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.004 69.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.011 251.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.012 55.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.012 214.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.019 209.5
Mg (mp-153) <1 0 0> <0 0 1> 0.022 83.8
Ag (mp-124) <1 0 0> <0 0 1> 0.023 69.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.023 122.6
Ni (mp-23) <1 0 0> <0 0 1> 0.024 111.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.027 125.7
SiC (mp-11714) <1 0 0> <1 0 1> 0.029 283.7
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.030 275.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.030 125.7
BN (mp-984) <1 0 0> <1 0 0> 0.032 173.4
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.034 86.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.035 92.0
Mg (mp-153) <1 1 0> <1 1 1> 0.038 202.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.039 195.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.039 92.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.043 65.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.048 125.7
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.049 283.7
C (mp-48) <0 0 1> <0 0 1> 0.049 111.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.050 180.5
C (mp-48) <1 0 0> <1 0 0> 0.054 173.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.054 92.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.057 125.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.059 27.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.059 214.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.061 275.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.061 111.7
C (mp-48) <1 1 0> <1 0 1> 0.061 232.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.062 167.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.064 92.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.066 223.5
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.067 168.4
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.071 153.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.071 349.2
Cu (mp-30) <1 1 1> <0 0 1> 0.077 251.4
KCl (mp-23193) <1 1 0> <1 0 1> 0.078 232.1
InP (mp-20351) <1 0 0> <0 0 1> 0.080 69.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.083 279.4
Te2W (mp-22693) <0 1 1> <1 0 1> 0.085 232.1
Ag (mp-124) <1 1 1> <1 0 0> 0.088 238.5
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.091 153.3
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.092 275.9
CdS (mp-672) <1 0 1> <1 0 1> 0.092 232.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.092 125.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.092 223.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.094 111.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 19 47 0 0 0
19 126 47 0 0 0
47 47 111 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
9.4 0 -3.9 0 0 0
0 9.4 -3.9 0 0 0
-3.9 -3.9 12.3 0 0 0
0 0 0 42.3 0 0
0 0 0 0 42.3 0
0 0 0 0 0 24.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.5187 0.000 4
K2LiInAs2 (mp-505431) 0.4954 0.000 4
K3Na2SnBi3 (mp-568329) 0.6478 0.000 4
K2NaInSb2 (mp-505767) 0.6300 0.000 4
Na2LiAlP2 (mp-9719) 0.5986 0.000 4
LaAl4 (mp-21109) 0.5492 0.017 2
CaAl4 (mp-1749) 0.5613 0.012 2
SrAl4 (mp-2775) 0.5454 0.000 2
KIn4 (mp-22481) 0.5700 0.000 2
BaAl4 (mp-1903) 0.5588 0.000 2
CoPPd (mp-1018673) 0.2015 0.000 3
LiFeP (mp-20049) 0.1987 0.000 3
LaMnGe (mp-20195) 0.1863 0.128 3
CaMnSn (mp-20233) 0.1919 0.182 3
NaZnP (mp-4824) 0.1980 0.000 3
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 Ni_pv P
Final Energy/Atom
-4.9659 eV
Corrected Energy
-29.7951 eV
-29.7951 eV = -29.7951 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)