material

Sr3FeN3

ID:

mp-706272

DOI:

10.17188/1286145

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
4.161 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
-0.817 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
4.45 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 202.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 50.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.006 202.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.015 151.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.016 202.3
Cu (mp-30) <1 1 1> <0 0 1> 0.020 202.3
C (mp-48) <0 0 1> <1 0 0> 0.020 284.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.020 162.8
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.021 86.7
Ag (mp-124) <1 0 0> <1 1 1> 0.021 86.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.024 194.8
BN (mp-984) <0 0 1> <0 0 1> 0.026 151.8
Au (mp-81) <1 0 0> <1 1 1> 0.026 86.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.026 202.3
SiC (mp-8062) <1 0 0> <1 1 1> 0.027 173.5
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.030 324.6
TePb (mp-19717) <1 0 0> <1 1 1> 0.031 86.7
AlN (mp-661) <1 0 1> <0 0 1> 0.031 303.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.035 162.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.038 122.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.038 70.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.039 151.8
SiC (mp-7631) <1 1 0> <1 0 0> 0.039 81.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.039 151.8
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.046 162.8
TePb (mp-19717) <1 1 0> <1 0 0> 0.046 122.1
C (mp-66) <1 1 0> <1 0 0> 0.047 162.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.047 162.8
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.048 281.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.048 81.4
Mg (mp-153) <1 0 1> <1 0 0> 0.048 284.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.051 151.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.053 162.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.058 86.7
AlN (mp-661) <1 0 0> <1 0 0> 0.059 284.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.065 202.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.071 284.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.073 284.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.079 162.8
Cu (mp-30) <1 0 0> <1 0 0> 0.080 325.5
CdS (mp-672) <0 0 1> <0 0 1> 0.082 202.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.089 162.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.096 202.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.096 284.8
GaSb (mp-1156) <1 1 0> <1 0 0> 0.096 162.8
Ni (mp-23) <1 1 1> <0 0 1> 0.096 151.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.097 50.6
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.099 194.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.100 162.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.101 244.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 23 41 0 -0 -0
23 91 41 -0 -0 -0
41 41 133 0 0 -0
-0 -0 0 32 -0 0
-0 0 0 -0 32 0
-0 -0 -0 0 -0 34
Compliance Tensor Sij (10-12Pa-1)
12.9 -1.6 -3.5 0 0 0
-1.6 12.9 -3.5 0 0 0
-3.5 -3.5 9.7 0 0 0
0 0 0 31.3 0 0
0 0 0 0 31.3 0
0 0 0 0 0 29.1
Shear Modulus GV
34 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbMgBO3 (mp-1020633) 0.7080 0.000 4
Li4Ni(BO3)2 (mp-777085) 0.7347 0.038 4
Li4V(BO3)2 (mp-778789) 0.7223 0.033 4
Li4Fe(BO3)2 (mp-769681) 0.7214 0.021 4
Li4Mn(BO3)2 (mp-769946) 0.7243 0.011 4
Ba3MnN3 (mp-9324) 0.3268 0.000 3
Ba3FeN3 (mp-8306) 0.2500 0.000 3
Sr3MnN3 (mp-9325) 0.1148 0.000 3
Sr3GaN3 (mp-7191) 0.3421 0.000 3
Sr3CrN3 (mp-12906) 0.2406 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: Sr_sv Fe_pv N
Final Energy/Atom
-6.1565 eV
Corrected Energy
-86.1913 eV
-86.1913 eV = -86.1913 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)