material

SrSbSe2F

ID:

mp-556194

DOI:

10.17188/1269220


Tags: High pressure experimental phase Distrontium diantimony tetraselenide 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
Non-magnetic
Formation Energy / Atom
-1.804 eV

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

Energy Above Hull / Atom
0.015 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
5.11 g/cm3

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

Decomposes To
Sb2Se3 + SrF2 + SrSe
Band Gap
0.120 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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 ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 153.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 153.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.003 153.1
Mg (mp-153) <1 1 1> <0 0 1> 0.006 272.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.007 306.1
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.008 189.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.009 243.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.014 136.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.019 153.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.025 153.1
GaN (mp-804) <1 0 0> <1 0 1> 0.027 252.8
Mg (mp-153) <1 0 0> <1 0 1> 0.034 252.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.034 252.8
Mg (mp-153) <1 0 1> <1 0 1> 0.037 189.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.039 153.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.040 306.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.041 136.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.048 153.1
C (mp-66) <1 1 0> <1 0 0> 0.050 182.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.052 170.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.053 316.0
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.059 252.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.060 153.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.066 258.2
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.069 153.1
GaN (mp-804) <1 0 1> <1 0 1> 0.069 189.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.070 340.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.071 119.1
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.073 252.8
C (mp-66) <1 1 1> <0 0 1> 0.073 357.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.076 323.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.083 153.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.083 357.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.083 182.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.091 153.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.093 221.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.093 263.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.103 85.0
CdS (mp-672) <1 1 0> <1 0 0> 0.103 304.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.104 136.1
TiO2 (mp-390) <1 0 1> <1 0 1> 0.110 316.0
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.111 252.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.111 87.7
GaN (mp-804) <1 1 1> <0 0 1> 0.113 272.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.117 323.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.119 263.2
Cu (mp-30) <1 1 0> <1 0 0> 0.122 182.6
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.123 304.3
Ge (mp-32) <1 1 0> <0 0 1> 0.131 238.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.135 221.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 37 24 0 0 0
37 96 24 0 0 0
24 24 55 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
13.1 -4.1 -4 0 0 0
-4.1 13.1 -4 0 0 0
-4 -4 21.7 0 0 0
0 0 0 199.8 0 0
0 0 0 0 199.8 0
0 0 0 0 0 23.3
Shear Modulus GV
21 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
5.80
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Bi2S2O (mp-1078366) 0.2876 0.000 3
PuFeC2 (mp-1079380) 0.6956 0.243 3
ScNiC2 (mp-1086667) 0.7279 0.044 3
UNiC2 (mp-1087542) 0.7415 0.025 3
CeBiS2O (mp-610469) 0.5954 0.026 4
LaBiS2O (mp-1078328) 0.4470 0.283 4
LaBiS2O (mp-1078397) 0.3697 0.005 4
LaBiSe2O (mp-1078431) 0.4112 0.015 4
SrBiS2F (mp-1078631) 0.1990 0.002 4
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 Sb Se F
Final Energy/Atom
-4.6466 eV
Corrected Energy
-46.4660 eV
-46.4660 eV = -46.4660 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 171430
Submitted by
User remarks:
  • High pressure experimental phase
  • Distrontium diantimony tetraselenide fluoride

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)