material

Mg2VN3
ID:

mp-1029368
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
-1.141 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
3.18 g/cm3

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

Decomposes To
Stable
Band Gap
1.839 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
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]
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.004 149.1
Cu (mp-30) <1 0 0> <0 1 0> 0.010 208.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.011 307.7
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.012 195.0
Ni (mp-23) <1 1 0> <0 0 1> 0.015 173.3
Te2W (mp-22693) <0 1 0> <0 1 0> 0.018 268.3
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.023 325.0
CdS (mp-672) <1 0 1> <1 1 0> 0.023 294.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.028 153.8
CdSe (mp-2691) <1 1 1> <0 1 0> 0.028 268.3
GaSb (mp-1156) <1 1 1> <0 1 0> 0.029 268.3
C (mp-48) <1 0 0> <1 0 1> 0.033 76.9
PbSe (mp-2201) <1 1 1> <0 1 0> 0.036 268.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.038 176.7
Si (mp-149) <1 1 1> <0 1 0> 0.040 208.7
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.040 268.3
Cu (mp-30) <1 1 0> <0 1 0> 0.040 149.1
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.042 208.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.057 115.5
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.059 89.4
C (mp-66) <1 1 1> <0 1 0> 0.060 89.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.062 152.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.070 57.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.071 89.4
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.074 119.2
GaP (mp-2490) <1 1 1> <0 1 0> 0.075 208.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.079 57.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.079 57.8
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.081 268.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.087 231.0
InAs (mp-20305) <1 1 1> <0 1 0> 0.093 268.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.097 231.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.100 253.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.104 253.9
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.104 307.7
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.106 268.3
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.108 89.4
CsI (mp-614603) <1 1 0> <0 1 1> 0.109 260.0
BN (mp-984) <1 1 1> <0 1 0> 0.109 268.3
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.118 208.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.119 231.0
AlN (mp-661) <1 0 1> <1 1 0> 0.119 176.7
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.121 65.0
Ag (mp-124) <1 0 0> <0 0 1> 0.122 173.3
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.122 327.9
BN (mp-984) <1 0 0> <1 0 1> 0.126 76.9
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.131 327.9
Au (mp-81) <1 0 0> <0 0 1> 0.134 173.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.140 117.8
CsI (mp-614603) <1 0 0> <1 0 1> 0.143 307.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
226 96 109 0 0 0
96 230 96 0 0 0
109 96 134 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
7.4 -0.8 -5.4 0 0 0
-0.8 6.3 -3.8 0 0 0
-5.4 -3.8 14.6 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.4 0
0 0 0 0 0 19
Shear Modulus GV
58 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.23428 0.00000
0.00000 0.00000 0.00000 0.31985 0.00000 0.00000
0.63175 0.70152 -1.70583 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
1.94964 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.99 0.00 0.00
0.00 6.15 0.00
0.00 0.00 6.59
Dielectric Tensor εij (total)
11.19 0.00 0.00
0.00 11.61 0.00
0.00 0.00 15.05
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.24
Polycrystalline dielectric constant εpoly
(total)
12.62
Refractive Index n
2.50
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CrO3 (mp-770149) 0.2073 0.072 3
Li3VS4 (mp-755642) 0.3079 0.037 3
CaSnN2 (mp-1029633) 0.2453 0.000 3
Mg2CrN3 (mp-1029520) 0.2325 0.000 3
Li2GeO3 (mp-15349) 0.2558 0.000 3
Li3SiNiO5 (mp-767827) 0.2182 0.091 4
Li3VSiO5 (mp-767742) 0.2162 0.091 4
Li2AlVO4 (mp-770201) 0.1902 0.082 4
Li3CoSiO5 (mp-763492) 0.2067 0.019 4
Li3GaSiO5 (mp-16996) 0.2093 0.000 4
CdP2 (mp-913) 0.4641 0.000 2
ZnP2 (mp-2782) 0.5484 0.000 2
ZnP2 (mp-11025) 0.5506 0.000 2
PrH (mp-975657) 0.5692 0.082 2
CdP2 (mp-12112) 0.4642 0.000 2
Si (mp-971661) 0.6824 0.080 1
C (mp-24) 0.6486 0.833 1
C (mp-1078845) 0.6377 0.266 1
C (mp-1080826) 0.6571 0.299 1
Si (mp-1095269) 0.6451 0.094 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv V_pv N
Final Energy/Atom
-7.1633 eV
Corrected Energy
-85.9596 eV
-85.9596 eV = -85.9596 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)