material

Sr5P3BrO12

ID:

mp-23141

DOI:

10.17188/1199262

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Strontioapatite, bromian Pentastrontium tris(phosphate(V)) bromide

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
Unknown
Formation Energy / Atom
-3.288 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
4.14 g/cm3

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

Decomposes To
Stable
Band Gap
4.932 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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 88.5
C (mp-66) <1 1 1> <0 0 1> 0.000 88.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 88.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 265.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 265.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.017 265.4
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.021 230.0
AlN (mp-661) <1 0 0> <1 0 0> 0.021 220.5
PbSe (mp-2201) <1 0 0> <1 1 1> 0.022 155.0
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.023 155.0
GaSb (mp-1156) <1 0 0> <1 1 1> 0.026 155.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.027 265.4
Ag (mp-124) <1 0 0> <1 1 1> 0.028 155.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.030 220.5
CdSe (mp-2691) <1 0 0> <1 1 1> 0.031 155.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.043 220.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.044 265.4
Au (mp-81) <1 1 0> <1 0 0> 0.050 73.5
Ag (mp-124) <1 1 0> <1 0 0> 0.051 73.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.054 88.5
Ni (mp-23) <1 1 0> <1 0 0> 0.055 294.0
Cu (mp-30) <1 1 0> <1 0 0> 0.056 73.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.057 220.5
SiC (mp-8062) <1 0 0> <1 1 1> 0.068 155.0
AlN (mp-661) <1 1 0> <1 0 0> 0.074 220.5
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.078 155.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.079 155.0
Ag (mp-124) <1 1 1> <0 0 1> 0.082 88.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.086 220.5
GaTe (mp-542812) <0 0 1> <1 0 1> 0.094 230.0
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.094 155.0
InAs (mp-20305) <1 0 0> <1 1 1> 0.106 155.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.115 294.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.119 265.4
BN (mp-984) <1 1 0> <0 0 1> 0.123 265.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 1> 0.125 155.0
Te2W (mp-22693) <1 1 0> <1 0 0> 0.126 220.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.128 88.5
CdS (mp-672) <1 1 0> <1 0 0> 0.131 147.0
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.137 155.0
Au (mp-81) <1 1 1> <0 0 1> 0.143 88.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.158 294.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.159 220.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.181 220.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.183 147.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.185 220.5
C (mp-66) <1 1 0> <1 0 0> 0.186 73.5
C (mp-66) <1 0 0> <1 1 0> 0.229 127.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.229 294.0
AlN (mp-661) <0 0 1> <1 0 0> 0.240 294.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 27 50 -0 -0 0
27 97 50 0 0 0
50 50 141 -0 0 0
0 -0 -0 35 0 -0
-0 -0 0 0 35 -0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
12.7 -1.5 -4 0 0 0
-1.5 12.7 -4 0 0 0
-4 -4 9.9 0 0 0
0 0 0 28.6 0 0
0 0 0 0 28.6 0
0 0 0 0 0 28.5
Shear Modulus GV
35 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.27

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba5P3BrO12 (mp-561125) 0.2518 0.000 4
Sr5P3ClO12 (mp-23121) 0.1660 0.000 4
Sr5Cr3ClO12 (mp-566234) 0.2284 0.000 4
Ba5As3ClO12 (mp-556761) 0.2010 0.000 4
Eu5P3ClO12 (mp-647532) 0.2380 0.000 4
Re2O7 (mp-1016092) 0.7071 0.000 2
AlTeCl7 (mp-573751) 0.6678 0.000 3
CrPbO4 (mp-19146) 0.7292 0.000 3
GaBH6 (mp-30150) 0.7143 0.000 3
SrBeF4 (mp-9726) 0.7082 0.000 3
Te2SO7 (mp-4906) 0.7282 0.000 3
NaPr9Si6(SO12)2 (mp-686572) 0.4275 0.000 5
CaGdTh(PO4)3 (mp-695308) 0.6724 0.000 5
BaSm4Si3SeO12 (mp-39866) 0.4903 0.038 5
Na3Pb2S3ClO12 (mp-677013) 0.3358 0.000 5
NaSm9Si6(SO12)2 (mp-686543) 0.5665 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
12
U Values
--
Pseudopotentials
VASP PAW: Br O P Sr_sv
Final Energy/Atom
-6.9580 eV
Corrected Energy
-309.0897 eV
-309.0897 eV = -292.2347 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409481
  • 87102
User remarks:
  • ordering of disordered crystal

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)