material

Ca6Sn2NF

ID:

mp-989590

DOI:

10.17188/1316888


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
-1.346 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
3.56 g/cm3

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

Decomposes To
Stable
Band Gap
0.135 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
Fm3m [225]
Hall
-F 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaAs (mp-2534) <1 1 0> <1 1 0> 137.0
GaAs (mp-2534) <1 1 1> <1 1 1> 167.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 290.7
InAs (mp-20305) <1 0 0> <1 0 0> 193.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 137.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 167.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 137.0
CdS (mp-672) <1 0 0> <1 0 0> 290.7
LiF (mp-1138) <1 1 1> <1 0 0> 290.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 193.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 290.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 167.8
Al (mp-134) <1 1 0> <1 1 0> 137.0
SiC (mp-7631) <0 0 1> <1 0 0> 290.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 290.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 290.7
PbSe (mp-2201) <1 0 0> <1 0 0> 193.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 193.8
SiC (mp-11714) <0 0 1> <1 0 0> 290.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 290.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 290.7
CdSe (mp-2691) <1 0 0> <1 0 0> 193.8
WS2 (mp-224) <1 0 0> <1 1 0> 137.0
NaCl (mp-22862) <1 1 0> <1 1 0> 137.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 290.7
WS2 (mp-224) <0 0 1> <1 1 1> 167.8
NaCl (mp-22862) <1 1 1> <1 1 1> 167.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 290.7
GaSb (mp-1156) <1 0 0> <1 0 0> 193.8
Ge (mp-32) <1 1 0> <1 1 0> 137.0
Ge (mp-32) <1 1 1> <1 1 1> 167.8
SiC (mp-8062) <1 0 0> <1 0 0> 96.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 193.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 -28 -28 0 0 0
-28 76 -28 0 0 0
-28 -28 76 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
22.6 13.0 13.0 0.0 0.0 -0.0
13.0 22.6 13.0 0.0 0.0 0.0
13.0 13.0 22.6 0.0 0.0 0.0
0.0 0.0 0.0 22.3 0.0 0.0
0.0 0.0 0.0 0.0 22.3 0.0
-0.0 0.0 0.0 0.0 0.0 22.3
Shear Modulus GV
48 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
-0.55

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe(NF2)3 (mp-1079464) 0.0349 1.183 3
BaBiO3 (mp-23438) 0.0809 0.024 3
Ti(NF2)3 (mp-1080110) 0.0373 1.349 3
Co(IN2)3 (mp-1078734) 0.0988 1.970 3
Co(IN2)3 (mp-1084766) 0.0392 1.970 3
K2NaInF6 (mp-6686) 0.0038 0.000 4
MgTe(PbO3)2 (mp-21309) 0.0018 0.019 4
K2NaMoF6 (mp-556487) 0.0029 0.000 4
Cs2NaTlF6 (mp-13800) 0.0049 0.000 4
Sr2TaInO6 (mp-1080506) 0.0017 0.037 4
Ca3Sb2 (mp-1013546) 0.1810 0.379 2
Ba3Sb2 (mp-1013582) 0.1810 0.415 2
Ca3Bi2 (mp-1013735) 0.1810 0.366 2
Sr3Sb2 (mp-1013583) 0.1810 0.379 2
Ni4N (mp-20839) 0.1810 2.017 2
BaLiPrTeO6 (mp-41219) 0.0029 0.021 5
BaLaTaMnO6 (mp-41283) 0.0112 0.092 5
BaLiLaTeO6 (mp-40189) 0.0162 0.006 5
BaLaMnMoO6 (mp-40356) 0.0239 0.155 5
BaLaTaMnO6 (mp-622599) 0.0127 0.092 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7263 0.036 6
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: Ca_sv Sn_d N F
Final Energy/Atom
-4.2981 eV
Corrected Energy
-42.9814 eV
-42.9814 eV = -42.9814 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)