material

Mg2NF

ID:

mp-7589

DOI:

10.17188/1291300


Tags: Magnesium nitride fluoride

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
Unknown
Formation Energy / Atom
-2.011 eV

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

Energy Above Hull / Atom
0.006 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
2.99 g/cm3

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

Decomposes To
Mg3NF3 + Mg3N2
Band Gap
2.127 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ni (mp-23) <1 0 0> <0 0 1> 0.002 160.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.004 320.6
InP (mp-20351) <1 0 0> <0 0 1> 0.008 35.6
Mg (mp-153) <1 1 0> <1 0 1> 0.016 232.5
PbS (mp-21276) <1 1 1> <1 0 1> 0.028 186.0
CdS (mp-672) <1 0 0> <1 0 0> 0.028 85.9
Mg (mp-153) <0 0 1> <1 0 1> 0.028 139.5
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.028 325.6
C (mp-66) <1 1 0> <1 1 0> 0.029 182.3
InP (mp-20351) <1 1 1> <1 0 1> 0.035 186.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.040 213.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.043 128.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.050 60.8
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.051 182.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.056 214.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.059 89.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.061 160.3
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.063 139.5
GaN (mp-804) <1 1 0> <1 0 1> 0.064 232.5
WS2 (mp-224) <0 0 1> <1 0 1> 0.064 139.5
InP (mp-20351) <1 1 0> <0 0 1> 0.064 249.3
GaN (mp-804) <0 0 1> <1 0 1> 0.066 186.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.067 302.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.075 142.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.076 35.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.077 89.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.085 338.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.088 231.5
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.093 124.7
BN (mp-984) <0 0 1> <0 0 1> 0.094 302.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.094 303.8
CdS (mp-672) <1 0 1> <1 0 0> 0.094 128.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.094 89.1
Cu (mp-30) <1 1 1> <1 1 0> 0.095 182.3
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.097 232.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.112 285.0
Au (mp-81) <1 1 1> <1 1 0> 0.117 60.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.117 343.7
AlN (mp-661) <1 0 1> <1 1 1> 0.119 126.6
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.122 160.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.122 160.3
Cu (mp-30) <1 1 0> <1 1 0> 0.125 182.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.132 356.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.132 300.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.132 356.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.139 85.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.139 160.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.155 71.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.156 232.5
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.157 231.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 106 58 0 0 0
106 207 58 0 0 0
58 58 127 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
6.9 -3.1 -1.8 0 0 0
-3.1 6.9 -1.8 0 0 0
-1.8 -1.8 9.5 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 8.7
Shear Modulus GV
76 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.73 0.03 0.07
0.03 3.74 0.08
0.07 0.08 3.89
Dielectric Tensor εij (total)
10.29 0.44 0.98
0.44 10.42 1.14
0.98 1.14 12.46
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.79
Polycrystalline dielectric constant εpoly
(total)
11.06
Refractive Index n
1.95
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: N F Mg_pv
Final Energy/Atom
-5.1510 eV
Corrected Energy
-41.2083 eV
-41.2083 eV = -41.2083 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 17021

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)