material

CaMg2N2

ID:

mp-5795

DOI:

10.17188/1276702


Tags: High pressure experimental phase Calcium dimagnesium 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
-0.946 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
2.89 g/cm3

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

Decomposes To
Stable
Band Gap
1.997 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 11.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 76.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.006 108.9
Mg (mp-153) <1 1 1> <1 1 0> 0.014 150.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.018 188.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.020 275.1
Si (mp-149) <1 1 1> <0 0 1> 0.022 208.5
GaP (mp-2490) <1 0 0> <1 1 0> 0.023 150.9
Ag (mp-124) <1 1 1> <0 0 1> 0.025 208.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.025 208.5
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.030 195.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.031 32.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.032 208.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.034 186.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.035 76.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.035 186.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.036 32.9
LiF (mp-1138) <1 0 0> <1 1 0> 0.036 150.9
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.036 226.4
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.039 188.7
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.043 150.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.047 76.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.048 32.9
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.048 188.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.052 76.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.065 170.8
Si (mp-149) <1 0 0> <1 1 0> 0.065 150.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.069 150.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.070 208.5
Ge (mp-32) <1 1 1> <1 0 0> 0.071 174.3
Ge (mp-32) <1 0 0> <1 1 0> 0.071 301.9
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.076 353.7
Au (mp-81) <1 1 1> <0 0 1> 0.080 208.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.082 274.3
Mg (mp-153) <1 0 1> <1 0 0> 0.086 152.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.088 196.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.088 108.9
InAs (mp-20305) <1 0 0> <1 1 0> 0.089 37.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.091 186.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.092 261.4
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.094 301.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.097 197.5
CaCO3 (mp-3953) <1 1 0> <1 1 0> 0.098 150.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.100 208.5
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.103 37.7
GaN (mp-804) <1 1 1> <1 1 0> 0.111 150.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.117 219.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.126 174.3
GaAs (mp-2534) <1 0 0> <1 1 0> 0.126 301.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.128 353.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 60 52 -30 -0 0
60 211 52 30 0 0
52 52 168 0 0 0
-30 30 0 86 0 0
-0 0 0 0 86 -30
0 0 0 0 -30 76
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.7 -1.3 2.7 0 0
-1.7 5.9 -1.3 -2.7 0 0
-1.3 -1.3 6.8 0 0 0
2.7 -2.7 0 13.6 0 0
0 0 0 0 13.6 5.4
0 0 0 0 5.4 15.3
Shear Modulus GV
78 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr(ZnSb)2 (mp-7431) 0.1768 0.000 3
Yb(ZnP)2 (mp-9582) 0.1627 0.000 3
Ba(CdP)2 (mp-8279) 0.1946 0.000 3
Eu(ZnP)2 (mp-1069383) 0.1925 0.000 3
Ca(ZnP)2 (mp-9569) 0.1804 0.000 3
Li8Mn(O2F)2 (mp-780086) 0.7111 0.072 4
Li6Mn(FeO3)2 (mp-764386) 0.3506 0.038 4
Li8VO5F (mp-765837) 0.7112 0.049 4
LiCaGaN2 (mp-570948) 0.6694 0.000 4
LiFeCuS2 (mp-755288) 0.3768 0.120 4
Y2O3 (mp-13061) 0.2439 0.071 2
Be3N2 (mp-1017550) 0.2133 0.208 2
Er2O3 (mp-13066) 0.2446 0.074 2
Tm2O3 (mp-13067) 0.2389 0.081 2
Lu2O3 (mp-13068) 0.2305 0.093 2
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: N Mg_pv Ca_sv
Final Energy/Atom
-5.1732 eV
Corrected Energy
-25.8660 eV
-25.8660 eV = -25.8660 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 411175
  • 79123
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium dimagnesium 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)