material

Sr5P3O12F

ID:

mp-6669

DOI:

10.17188/1281477


Tags: Fluorapatite, strontium Decastrontium hexakis(orthophosphate) difluoride Apatite-(SrF) Decastrontium hexakis(phosphate(V)) difluoride Pentastrontium tris(phosphate(V)) fluoride High pressure experimental phase Apatite (Sr-bearing)

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
-3.448 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
3.99 g/cm3

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

Decomposes To
Stable
Band Gap
5.212 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%)

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]
GaN (mp-804) <0 0 1> <0 0 1> 0.004 251.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.011 83.9
C (mp-48) <0 0 1> <0 0 1> 0.012 83.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.017 83.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.018 217.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.023 251.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.025 289.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.028 217.5
C (mp-48) <1 0 0> <1 0 0> 0.042 289.9
Al (mp-134) <1 1 1> <0 0 1> 0.044 83.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.050 217.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.057 289.9
CdS (mp-672) <1 1 0> <1 1 0> 0.067 251.1
CdS (mp-672) <0 0 1> <1 0 0> 0.092 217.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.096 217.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.106 217.5
Ni (mp-23) <1 1 1> <0 0 1> 0.106 83.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.156 167.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.159 167.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.161 217.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.174 167.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.182 145.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.187 289.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.187 289.9
AlN (mp-661) <1 0 0> <1 0 0> 0.198 217.5
InP (mp-20351) <1 1 1> <0 0 1> 0.208 251.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.216 217.5
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.225 251.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.226 217.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.251 289.9
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.267 221.7
BN (mp-984) <0 0 1> <1 0 0> 0.272 217.5
AlN (mp-661) <1 1 0> <1 0 0> 0.296 217.5
Au (mp-81) <1 1 0> <1 0 1> 0.298 221.7
Ag (mp-124) <1 1 0> <1 0 1> 0.306 221.7
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.348 125.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.349 217.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.370 217.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.395 289.9
BN (mp-984) <1 0 0> <1 0 0> 0.401 289.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.409 167.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.426 289.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.445 251.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.455 217.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.479 289.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.500 217.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.540 167.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.614 145.0
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.615 251.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.626 217.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 46 47 0 -0 0
46 125 47 -0 -0 0
47 47 143 0 0 0
0 0 0 36 0 -0
-0 -0 0 0 36 0
0 0 0 -0 -0 40
Compliance Tensor Sij (10-12Pa-1)
9.9 -2.7 -2.4 0 0 0
-2.7 9.9 -2.4 0 0 0
-2.4 -2.4 8.5 0 0 0
0 0 0 27.7 0 0
0 0 0 0 27.7 0
0 0 0 0 0 25.3
Shear Modulus GV
39 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca10P6O25 (mp-29760) 0.7244 0.005 3
P6(Pb2O5)5 (mp-677454) 0.7043 0.005 3
Sm5Si3O13 (mp-16981) 0.2923 0.036 3
Si6Bi9O26 (mp-775315) 0.7095 0.053 3
Si6Bi9O26 (mp-766877) 0.6273 0.066 3
P3Pb5O12F (mp-21554) 0.1769 0.000 4
Sr5As3O12F (mp-17777) 0.2272 0.000 4
Sr5Cr3O12F (mp-796200) 0.2561 0.000 4
Ca5P3O12F (mp-6473) 0.2213 0.000 4
Sr5Cr3O12F (mp-18859) 0.2527 0.000 4
Na3Sm17Si12(O25F)2 (mp-677015) 0.4060 0.000 5
Sr2La18AlSi11O52 (mp-677529) 0.2777 0.000 5
Ba2La3Si3O12F (mp-686674) 0.5008 0.000 5
Sr20P12Cl(O16F)3 (mp-720255) 0.2099 0.005 5
Ba2Ce3Si3O12F (mp-42307) 0.5062 0.000 5
NaCa3SmP3O12F (mp-693612) 0.3377 0.000 6
Ca18Nd2Si3P9(O16F)3 (mp-534782) 0.5900 0.010 6
Na13Ca7S12Cl(O24F)2 (mp-720360) 0.5978 0.006 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: O F P Sr_sv
Final Energy/Atom
-7.1087 eV
Corrected Energy
-315.4214 eV
-315.4214 eV = -298.5664 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160666
  • 95737
  • 163792
  • 262703
Submitted by
User remarks:
  • High pressure experimental phase
  • Pentastrontium tris(phosphate(V)) fluoride
  • Fluorapatite, strontium

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)