material

Sr5P3ClO12

ID:

mp-23121

DOI:

10.17188/1199249


Tags: Apatite-(CaCl), strontian Pentastrontium tris(phosphate(V)) chloride Pentastrontium tris(phosphate) chloride High pressure experimental phase

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
-3.347 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
3.97 g/cm3

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

Decomposes To
Stable
Band Gap
5.078 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.002 260.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.002 86.9
BN (mp-984) <0 0 1> <1 0 0> 0.005 218.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.008 86.9
AlN (mp-661) <1 1 0> <1 0 0> 0.012 218.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.014 260.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.014 86.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.014 86.9
AlN (mp-661) <0 0 1> <0 0 1> 0.022 260.6
AlN (mp-661) <1 0 0> <1 0 0> 0.030 218.1
GaTe (mp-542812) <0 0 1> <1 0 1> 0.034 226.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.037 290.8
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.044 226.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.054 218.1
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.054 153.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.080 260.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.091 260.6
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.097 218.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.102 86.9
Ni (mp-23) <1 1 1> <0 0 1> 0.106 86.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.115 218.1
C (mp-66) <1 1 1> <0 0 1> 0.115 86.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.125 218.1
C (mp-66) <1 1 0> <1 0 0> 0.130 72.7
Ag (mp-124) <1 1 0> <1 0 0> 0.130 72.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.132 218.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.136 218.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.138 260.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.144 218.1
CdS (mp-672) <0 0 1> <1 0 0> 0.165 218.1
Au (mp-81) <1 1 0> <1 0 0> 0.175 72.7
Al (mp-134) <1 1 1> <0 0 1> 0.183 86.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.194 218.1
Ni (mp-23) <1 1 0> <1 0 0> 0.198 290.8
Cu (mp-30) <1 1 0> <1 0 0> 0.201 72.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.211 290.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.216 260.6
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.225 218.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.229 218.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.245 218.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.247 86.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.252 260.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.261 260.6
Cu (mp-30) <1 0 0> <0 0 1> 0.265 260.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.290 218.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.299 260.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.314 290.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.320 218.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.321 218.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.334 290.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 30 49 0 0 0
30 104 49 0 -0 0
49 49 145 0 -0 0
-0 0 0 36 0 0
-0 0 -0 0 36 0
0 0 0 -0 -0 37
Compliance Tensor Sij (10-12Pa-1)
11.7 -1.8 -3.4 0 0 0
-1.8 11.7 -3.4 0 0 0
-3.4 -3.4 9.2 0 0 0
0 0 0 27.9 0 0
0 0 0 0 27.9 0
0 0 0 0 0 27
Shear Modulus GV
37 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba5V3ClO12 (mp-25789) 0.1946 0.000 4
Sr5P3BrO12 (mp-23141) 0.1660 0.000 4
Ba5As3ClO12 (mp-556761) 0.1111 0.000 4
Eu5P3ClO12 (mp-647532) 0.1469 0.000 4
Ba5P3ClO12 (mp-558349) 0.2361 0.000 4
Re2O7 (mp-1016092) 0.7267 0.000 2
AlTeCl7 (mp-573751) 0.6987 0.000 3
NaPr9Si6(SO12)2 (mp-686572) 0.5218 0.000 5
CaGdTh(PO4)3 (mp-695308) 0.7220 0.000 5
BaSm4Si3SeO12 (mp-39866) 0.5407 0.038 5
Na3Pb2S3ClO12 (mp-677013) 0.4003 0.000 5
NaSm9Si6(SO12)2 (mp-686543) 0.6601 0.000 5
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 P Cl Sr_sv
Final Energy/Atom
-6.9997 eV
Corrected Energy
-310.8406 eV
-310.8406 eV = -293.9856 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80084
  • 2089
  • 80085
User remarks:
  • Pentastrontium tris(phosphate) chloride
  • High pressure experimental phase

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)