material

SrCuP

ID:

mp-16321

DOI:

10.17188/1191777


Tags: Copper(I) strontium phosphide

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
-0.824 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
4.81 g/cm3

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

Decomposes To
Stable
Band Gap
0.061 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/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 192.0
AlN (mp-661) <0 0 1> <0 0 1> 0.011 59.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 280.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.013 236.3
BN (mp-984) <0 0 1> <0 0 1> 0.013 103.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.018 192.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.020 140.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.025 221.5
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.028 304.5
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.032 76.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.041 310.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.044 310.2
GaTe (mp-542812) <1 0 1> <0 0 1> 0.050 295.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.052 310.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.053 236.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.055 281.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.057 280.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.059 44.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.063 280.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.067 265.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.067 182.7
ZnO (mp-2133) <1 0 0> <1 0 1> 0.070 190.7
InP (mp-20351) <1 1 0> <1 1 0> 0.079 304.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.086 236.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.092 295.4
BN (mp-984) <1 0 1> <1 0 1> 0.093 305.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.097 221.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.099 140.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.101 182.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.109 206.8
GaTe (mp-542812) <0 0 1> <1 0 1> 0.114 76.3
C (mp-66) <1 0 0> <0 0 1> 0.115 103.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.115 221.5
AlN (mp-661) <1 1 0> <1 0 0> 0.118 246.2
Au (mp-81) <1 1 0> <1 0 0> 0.122 246.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.122 221.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.128 118.2
Cu (mp-30) <1 0 0> <0 0 1> 0.128 103.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.138 243.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.138 281.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.138 295.4
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.141 305.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.141 59.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.146 281.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.148 281.3
Cu (mp-30) <1 1 0> <0 0 1> 0.162 73.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.162 295.4
Si (mp-149) <1 1 0> <0 0 1> 0.164 295.4
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.166 228.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.169 265.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 33 35 0 0 0
33 150 35 0 0 0
35 35 101 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
7.4 -1.1 -2.2 0 0 0
-1.1 7.4 -2.2 0 0 0
-2.2 -2.2 11.5 0 0 0
0 0 0 25.2 0 0
0 0 0 0 25.2 0
0 0 0 0 0 17.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: P Cu_pv Sr_sv
Final Energy/Atom
-4.5537 eV
Corrected Energy
-27.3223 eV
-27.3223 eV = -27.3223 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53323

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)