material

Mg3NF3

ID:

mp-7604

DOI:

10.17188/1291622


Tags: High pressure experimental phase

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
-2.805 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
3.09 g/cm3

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

Decomposes To
Stable
Band Gap
3.582 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 163.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.001 231.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 94.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.002 272.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 18.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 25.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.002 31.5
Ge (mp-32) <1 1 0> <1 1 0> 0.003 282.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 72.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 102.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.003 125.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.003 282.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 72.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.008 94.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 145.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.021 205.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.022 154.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.022 282.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.027 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 145.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.028 51.4
Mg (mp-153) <1 1 0> <1 1 0> 0.029 231.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.036 163.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.036 163.4
C (mp-48) <0 0 1> <1 0 0> 0.036 127.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.042 125.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.042 282.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.043 125.8
Al (mp-134) <1 0 0> <1 0 0> 0.052 145.3
GaN (mp-804) <1 1 0> <1 1 0> 0.053 231.1
Al (mp-134) <1 1 0> <1 1 0> 0.053 205.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.060 346.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.060 217.9
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.062 346.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.062 163.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.065 179.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.077 272.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.082 77.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.091 231.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.099 345.0
CdS (mp-672) <1 0 0> <1 0 0> 0.107 145.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.109 72.6
C (mp-48) <1 1 1> <1 0 0> 0.110 199.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.110 51.4
GaN (mp-804) <0 0 1> <1 1 0> 0.113 179.8
Ge (mp-32) <1 0 0> <1 0 0> 0.119 163.4
C (mp-66) <1 0 0> <1 0 0> 0.124 163.4
Ni (mp-23) <1 1 0> <1 1 0> 0.129 51.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.147 220.2
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.156 163.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 59 59 0 0 0
59 207 59 0 0 0
59 59 207 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.2 -1.2 0 0 0
-1.2 5.5 -1.2 0 0 0
-1.2 -1.2 5.5 0 0 0
0 0 0 11.6 0 0
0 0 0 0 11.6 0
0 0 0 0 0 11.6
Shear Modulus GV
81 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb4C3 (mp-15660) 0.0000 0.171 2
Ta4C3 (mp-1025192) 0.0000 0.138 2
Cr3N4 (mp-1014460) 0.0000 0.235 2
U4S3 (mp-21063) 0.0000 0.306 2
W3N4 (mp-8102) 0.0000 0.183 2
Ca3AsBr3 (mp-27294) 0.0000 0.000 3
Ca3PCl3 (mp-29342) 0.0000 0.000 3
Ca3AsCl3 (mp-28069) 0.0000 0.000 3
La3GaBr3 (mp-30207) 0.0000 0.000 3
Ce3GaBr3 (mp-569898) 0.0000 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: N F Mg_pv
Final Energy/Atom
-5.2372 eV
Corrected Energy
-36.6602 eV
-36.6602 eV = -36.6602 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 262326
  • 18320
  • 262325
Submitted by
User remarks:
  • High pressure experimental phase
  • Trimagnesium nitride trifluoride

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)