material

LiRuN

ID:

mp-1029251


Tags: CNGMD Nitrides

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
-0.374 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
5.94 g/cm3

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

Decomposes To
Stable
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.003 274.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.014 194.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.025 154.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.028 219.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.030 210.2
Au (mp-81) <1 0 0> <0 1 1> 0.035 192.8
CdS (mp-672) <1 0 1> <0 0 1> 0.040 98.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.042 219.5
C (mp-48) <1 1 1> <0 1 0> 0.045 202.4
Mg (mp-153) <1 0 1> <0 0 1> 0.050 56.0
CdS (mp-672) <1 1 1> <0 0 1> 0.051 210.2
Au (mp-81) <1 1 1> <1 0 1> 0.060 243.6
AlN (mp-661) <0 0 1> <1 1 0> 0.063 109.8
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.064 289.1
C (mp-66) <1 1 1> <0 0 1> 0.068 350.3
CdS (mp-672) <1 1 0> <0 0 1> 0.070 252.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.075 154.1
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.075 57.8
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.092 126.1
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.094 243.6
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.095 160.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.098 336.3
C (mp-48) <0 0 1> <1 1 0> 0.103 109.8
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.110 224.9
C (mp-66) <1 1 0> <0 0 1> 0.117 126.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.121 126.1
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.121 146.1
Ag (mp-124) <1 1 1> <1 0 1> 0.124 243.6
SiC (mp-11714) <1 1 0> <0 1 1> 0.128 160.6
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.130 96.4
GaN (mp-804) <1 0 0> <1 1 1> 0.134 169.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.138 140.1
AlN (mp-661) <1 1 0> <0 1 1> 0.145 160.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.147 266.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.153 308.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.154 164.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.156 238.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.159 252.2
GaN (mp-804) <0 0 1> <1 0 0> 0.160 186.6
SiC (mp-7631) <1 0 1> <1 1 1> 0.162 339.9
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.165 154.1
AlN (mp-661) <1 1 1> <0 1 1> 0.167 224.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.167 54.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.168 308.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.169 219.5
AlN (mp-661) <1 0 1> <0 1 1> 0.170 192.8
InP (mp-20351) <1 1 0> <0 0 1> 0.172 252.2
C (mp-66) <1 0 0> <0 0 1> 0.172 140.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.172 112.1
BN (mp-984) <1 0 0> <0 0 1> 0.173 154.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 67 75 0 0 0
67 185 58 0 0 0
75 58 147 0 0 0
0 0 0 45 0 0
0 0 0 0 138 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.3 -2.3 0 0 0
-1.3 6.5 -1.9 0 0 0
-2.3 -1.9 8.7 0 0 0
0 0 0 22.2 0 0
0 0 0 0 7.3 0
0 0 0 0 0 36.6
Shear Modulus GV
66 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
1.71
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnOF (mp-851034) 0.4259 0.312 3
TaFeO4 (mp-769889) 0.4439 0.003 3
MnOF (mp-763196) 0.4209 0.072 3
Mn8O13F3 (mp-850162) 0.4524 0.075 3
CrOF (mp-768039) 0.3540 0.076 3
LiMn2OF5 (mp-767727) 0.5091 0.114 4
LiVOF3 (mp-764787) 0.4954 0.017 4
LiV2OF5 (mp-765917) 0.4656 0.211 4
LiFe2OF5 (mp-777198) 0.5073 0.310 4
Mn3Cr2Co3O16 (mp-772635) 0.5079 0.129 4
PbO2 (mp-20633) 0.4368 0.006 2
CaCl2 (mp-571642) 0.4532 0.001 2
TiO2 (mvc-11500) 0.4521 0.074 2
SnO2 (mp-12978) 0.4423 0.018 2
CeSe2 (mp-1080851) 0.4489 0.127 2
Li4ZrNb(TeO6)2 (mp-756177) 0.6675 0.058 5
LaMnZnFeO6 (mvc-8951) 0.7422 0.178 5
LaZnCrWO6 (mvc-9890) 0.7463 0.213 5
NaLiV(OF)2 (mp-764851) 0.7156 0.078 5
LaZnFeCoO6 (mvc-9020) 0.7241 0.387 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: Li_sv Ru_pv N
Final Energy/Atom
-6.7523 eV
Corrected Energy
-81.0278 eV
-81.0278 eV = -81.0278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • CNGMD Nitrides

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)