material

Ca5P3O12F

ID:

mp-6473

DOI:

10.17188/1280693


Tags: High pressure experimental phase Apatite Apatite (F) Pentacalcium tris(phosphate) fluoride Decacalcium hexakis(orthophosphate) difluoride Decacalcium hexakis(phosphate(V)) difluoride Pentacalcium fluoride tris(phosphate(V)) Decacalcium hexaphosphate(V) difluoride Calcium fluoride tris(phosphate(V)) Pentacalcium tris(phosphate(V)) fluoride Apatite-(CaF) Pentacalcium triphosphate 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
FM
Formation Energy / Atom
-3.435 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
3.10 g/cm3

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

Decomposes To
Stable
Band Gap
5.514 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
We have not yet calculated a detailed bandstructure for this material

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 233.9
BN (mp-984) <0 0 1> <0 0 1> 0.008 233.9
AlN (mp-661) <0 0 1> <0 0 1> 0.010 311.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.012 233.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 233.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.021 233.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.046 311.9
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.051 204.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.063 328.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.079 311.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.081 311.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.081 311.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.086 156.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.091 227.7
Ge (mp-32) <1 1 1> <0 0 1> 0.093 233.9
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.100 204.0
AlN (mp-661) <1 0 0> <1 0 0> 0.119 328.7
Ni (mp-23) <1 0 0> <1 0 0> 0.126 197.2
Au (mp-81) <1 0 0> <1 0 0> 0.134 263.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.137 263.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.144 311.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.148 233.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.150 311.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.154 328.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.154 328.7
Ag (mp-124) <1 0 0> <1 0 0> 0.165 263.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.171 328.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.177 78.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.189 233.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.191 263.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.191 263.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.196 78.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.200 131.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.204 78.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.217 311.9
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.218 204.0
AlN (mp-661) <1 0 1> <1 0 0> 0.231 328.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.232 328.7
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.233 204.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.246 311.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.251 131.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.252 328.7
CdS (mp-672) <1 1 0> <1 0 0> 0.261 197.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.261 113.9
CdS (mp-672) <1 0 0> <1 1 0> 0.262 113.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.274 328.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.278 328.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.281 263.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.294 263.0
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.304 263.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 39 62 0 0 0
39 131 62 0 0 0
62 62 169 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
9.4 -1.4 -2.9 0 0 0
-1.4 9.4 -2.9 0 0 0
-2.9 -2.9 8.1 0 0 0
0 0 0 27.6 0 0
0 0 0 0 27.6 0
0 0 0 0 0 21.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca10P6O25 (mp-29760) 0.6261 0.005 3
P6(Pb2O5)5 (mp-677454) 0.6434 0.005 3
Sm5Si3O13 (mp-16981) 0.1650 0.036 3
Si6Bi9O26 (mp-775315) 0.5930 0.053 3
Si6Bi9O26 (mp-766877) 0.5211 0.066 3
Sr5V3O12F (mp-704727) 0.2589 0.000 4
P3Pb5O12F (mp-21554) 0.2068 0.000 4
Sr5As3O12F (mp-17777) 0.1570 0.000 4
Eu5Si3O12F (mp-558207) 0.1856 0.000 4
Sr5P3O12F (mp-6669) 0.2213 0.000 4
Na3Sm17Si12(O25F)2 (mp-677015) 0.3709 0.000 5
Sr2La18AlSi11O52 (mp-677529) 0.2929 0.000 5
Ba2La3Si3O12F (mp-686674) 0.5365 0.000 5
Sr20P12Cl(O16F)3 (mp-720255) 0.2925 0.005 5
Ca10P6ClO24F (mp-686571) 0.5416 0.006 5
NaCa3SmP3O12F (mp-693612) 0.3593 0.000 6
Ca18Nd2Si3P9(O16F)3 (mp-534782) 0.5273 0.010 6
Na13Ca7S12Cl(O24F)2 (mp-720360) 0.6106 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 Ca_sv
Final Energy/Atom
-7.1747 eV
Corrected Energy
-318.1931 eV
-318.1931 eV = -301.3381 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 193552
  • 94082
  • 240629
  • 240657
  • 56314
  • 84227
  • 52385
  • 94081
  • 240658
  • 180314
  • 30261
  • 56313
  • 94083
  • 236762
  • 163790
  • 24236
  • 262707
  • 38118
Submitted by
User remarks:
  • High pressure experimental phase
  • Pentacalcium triphosphate fluoride
  • Apatite-(CaF)

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)