material

Mn3AgN

ID:

mp-10666

DOI:

10.17188/1187271


Tags: Silver manganese nitride (1/3/1)

Material Details

Final Magnetic Moment
9.886 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
-0.145 eV

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

Energy Above Hull / Atom
0.101 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
7.42 g/cm3

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

Decomposes To
Mn2N + Mn + Ag
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 144.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 204.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 16.0
BN (mp-984) <1 0 1> <1 1 0> 0.002 181.3
Cu (mp-30) <1 1 0> <1 1 0> 0.005 204.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 64.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.006 208.4
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.008 166.6
C (mp-66) <1 0 0> <1 0 0> 0.008 64.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.015 144.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.015 204.0
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.030 294.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.034 194.3
AlN (mp-661) <0 0 1> <1 1 1> 0.039 111.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.045 90.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.051 181.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.054 68.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.056 249.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.059 64.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.061 144.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.061 204.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.074 32.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.074 45.3
TiO2 (mp-390) <1 0 0> <1 1 1> 0.087 111.1
CdS (mp-672) <1 1 1> <1 0 0> 0.098 208.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.103 27.8
C (mp-48) <0 0 1> <1 1 1> 0.109 83.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.119 194.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.120 320.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.120 240.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.124 16.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.125 22.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.125 27.8
BN (mp-984) <1 1 0> <1 0 0> 0.127 336.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.127 272.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.129 64.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.147 80.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.151 272.0
CdS (mp-672) <1 0 0> <1 1 0> 0.161 204.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.167 160.3
InP (mp-20351) <1 0 0> <1 0 0> 0.174 144.3
InP (mp-20351) <1 1 0> <1 1 0> 0.174 204.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.188 128.2
BN (mp-984) <1 0 0> <1 0 0> 0.189 96.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.199 249.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.205 113.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.209 45.3
Al (mp-134) <1 0 0> <1 0 0> 0.210 16.0
Si (mp-149) <1 1 0> <1 1 0> 0.210 249.3
Al (mp-134) <1 1 0> <1 1 0> 0.210 22.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 89 89 0 0 0
89 244 89 0 0 0
89 89 244 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.4 -1.4 0 0 0
-1.4 5.1 -1.4 0 0 0
-1.4 -1.4 5.1 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 12.8
Shear Modulus GV
78 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: N Mn_pv Ag
Final Energy/Atom
-7.7971 eV
Corrected Energy
-38.9853 eV
-38.9853 eV = -38.9853 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52592

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)