material

LiMgN

ID:

mp-30156

DOI:

10.17188/1204571


Tags: High pressure experimental phase Lithium magnesium nitride

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
Non-magnetic
Formation Energy / Atom
-0.764 eV

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

Energy Above Hull / Atom
0.001 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
2.36 g/cm3

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

Decomposes To
LiMgN
Band Gap
2.206 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

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]
GaSb (mp-1156) <1 0 0> <0 1 1> 0.000 154.6
CdSe (mp-2691) <1 0 0> <0 1 1> 0.001 154.6
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.005 228.0
PbSe (mp-2201) <1 0 0> <0 1 1> 0.005 154.6
AlN (mp-661) <1 1 1> <0 1 0> 0.010 228.0
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.017 322.9
C (mp-66) <1 1 1> <0 0 1> 0.021 88.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.021 88.6
SiC (mp-8062) <1 0 0> <0 1 1> 0.022 154.6
SiC (mp-11714) <1 1 0> <1 0 1> 0.033 161.4
GaN (mp-804) <1 0 1> <1 1 1> 0.036 95.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.041 253.9
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.042 154.6
TiO2 (mp-390) <1 1 1> <1 0 1> 0.045 161.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.048 70.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.050 283.4
InAs (mp-20305) <1 0 0> <0 1 1> 0.051 154.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.052 88.6
Te2W (mp-22693) <0 1 1> <0 0 1> 0.052 177.1
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.053 228.0
GaN (mp-804) <1 1 1> <0 0 1> 0.054 212.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.054 283.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.061 132.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.061 132.7
Mg (mp-153) <1 0 1> <1 1 1> 0.062 95.3
Ge (mp-32) <1 1 0> <0 0 1> 0.062 141.7
SiC (mp-8062) <1 1 1> <1 1 0> 0.062 132.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.071 159.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.072 283.4
BN (mp-984) <0 0 1> <0 0 1> 0.073 88.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.074 159.4
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.075 228.0
TiO2 (mp-390) <1 0 0> <0 1 1> 0.075 185.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.083 141.7
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.084 106.3
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.085 181.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.086 44.2
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.089 253.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.091 141.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.093 88.6
InP (mp-20351) <1 1 1> <0 1 0> 0.095 304.0
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.095 76.0
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.098 143.0
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.099 322.9
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.105 278.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.107 228.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.109 159.4
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.112 123.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.113 143.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.113 141.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 18 24 0 0 0
18 192 79 0 0 0
24 79 193 0 0 0
0 0 0 115 0 0
0 0 0 0 63 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.2 -0.4 0 0 0
-0.2 6.3 -2.6 0 0 0
-0.4 -2.6 6.3 0 0 0
0 0 0 8.7 0 0
0 0 0 0 15.8 0
0 0 0 0 0 14.5
Shear Modulus GV
82 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd5Ir3 (mp-30522) 0.7258 0.000 2
CeOF (mp-755007) 0.4422 0.001 3
ThNF (mp-8226) 0.4431 0.000 3
LaOF (mp-8111) 0.4824 0.005 3
TbOF (mp-14093) 0.4813 0.000 3
GdOF (mp-753721) 0.4677 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 N Mg_pv
Final Energy/Atom
-4.5856 eV
Corrected Energy
-55.0274 eV
-55.0274 eV = -55.0274 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167573
  • 93259
  • 167574
  • 167572
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium magnesium nitride

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)