material

Mg2CrN3

ID:

mp-1029520


Tags: CNGMD Nitrides

Material Details

Final Magnetic Moment
0.056 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.843 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
3.26 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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]
BN (mp-984) <0 0 1> <0 1 0> 0.000 87.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.001 87.4
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.006 323.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.013 115.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.014 57.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.015 250.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.018 115.7
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.025 194.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.025 231.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.028 231.4
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.031 289.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.032 250.5
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.032 87.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.033 57.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.034 57.9
Ni (mp-23) <1 1 0> <0 1 0> 0.035 87.4
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.037 87.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.041 250.5
GaN (mp-804) <0 0 1> <0 0 1> 0.041 115.7
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.042 153.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.045 200.4
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.047 306.1
InAs (mp-20305) <1 1 1> <0 1 0> 0.047 262.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.057 320.5
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.057 64.8
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.059 262.2
SiC (mp-11714) <1 0 1> <1 1 0> 0.060 289.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.063 231.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.067 115.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.067 115.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.069 250.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.071 87.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.080 250.5
C (mp-66) <1 1 1> <0 1 0> 0.085 87.4
BN (mp-984) <1 0 0> <1 0 1> 0.095 76.5
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.096 145.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.097 250.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.097 200.4
Cu (mp-30) <1 1 0> <0 1 0> 0.109 145.7
ZnO (mp-2133) <1 0 0> <0 1 1> 0.117 194.3
CdS (mp-672) <1 1 0> <0 1 0> 0.117 349.7
Ag (mp-124) <1 1 0> <0 1 0> 0.119 145.7
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.125 204.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.129 173.6
Si (mp-149) <1 1 1> <0 1 0> 0.133 204.0
Ni (mp-23) <1 0 0> <1 0 0> 0.134 50.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.135 250.5
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.137 323.9
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.145 64.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.148 150.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 104 112 0 0 0
104 233 101 0 0 0
112 101 112 0 0 0
0 0 0 71 0 0
0 0 0 0 64 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
8.8 -0.2 -8.5 0 0 0
-0.2 7 -6.1 0 0 0
-8.5 -6.1 22.8 0 0 0
0 0 0 14.1 0 0
0 0 0 0 15.5 0
0 0 0 0 0 19.5
Shear Modulus GV
54 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
1.73
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CrO3 (mp-770149) 0.3507 0.072 3
CaSnN2 (mp-1029633) 0.3226 0.000 3
Mg2VN3 (mp-1029368) 0.2325 0.000 3
Mg2MnN3 (mp-1029288) 0.1213 0.061 3
Li2SiO3 (mp-5012) 0.3308 0.000 3
Li2FeSiO4 (mp-762554) 0.3714 0.244 4
Li3VSiO5 (mp-767742) 0.3346 0.091 4
Li2VSiO4 (mp-767015) 0.3642 0.075 4
Li3AlSiO5 (mp-1020023) 0.3415 0.000 4
Li3GaSiO5 (mp-16996) 0.3756 0.000 4
GaP (mp-971632) 0.6282 0.170 2
CdP2 (mp-913) 0.6236 0.000 2
AlAs (mp-988945) 0.6332 0.150 2
CdP2 (mp-12112) 0.6235 0.000 2
GaAs (mp-15619) 0.6394 0.144 2
C (mp-24) 0.6723 0.833 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 Cr_pv N
Final Energy/Atom
-6.9603 eV
Corrected Energy
-83.5241 eV
-83.5241 eV = -83.5241 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)