material

CaCuP

ID:

mp-8432

DOI:

10.17188/1308101


Tags: High pressure experimental phase Calcium copper(I) 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
Non-magnetic
Formation Energy / Atom
-0.858 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
4.01 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 183.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 268.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 268.3
CdS (mp-672) <0 0 1> <0 0 1> 0.002 183.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 268.3
InP (mp-20351) <1 1 1> <0 0 1> 0.013 183.6
GaN (mp-804) <0 0 1> <0 0 1> 0.013 169.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.020 183.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.022 254.9
AlN (mp-661) <1 1 1> <1 0 0> 0.022 254.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.024 220.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.029 56.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.030 139.4
Al (mp-134) <1 1 0> <1 0 1> 0.031 69.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.039 127.1
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.045 139.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.046 98.8
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.049 174.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.049 254.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.049 139.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.051 225.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.055 183.6
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.060 275.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.062 69.7
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.064 278.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.070 220.7
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.078 313.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.083 56.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.083 84.7
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.084 220.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.087 169.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.088 169.5
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.089 139.4
AlN (mp-661) <1 0 0> <0 0 1> 0.090 141.2
Ge (mp-32) <1 1 0> <1 0 1> 0.097 139.4
NaCl (mp-22862) <1 1 0> <1 0 1> 0.097 139.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.098 63.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.100 268.3
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.108 275.9
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.109 220.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.110 69.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.112 63.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.116 63.7
BN (mp-984) <1 0 1> <1 0 0> 0.118 159.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.119 268.3
C (mp-48) <0 0 1> <0 0 1> 0.119 98.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.119 183.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.126 324.8
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.129 139.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.129 56.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 48 35 0 0 -0
48 183 35 0 0 -0
35 35 100 0 0 -0
0 0 0 41 -0 0
0 0 0 -0 41 0
-0 -0 -0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.3 -1.7 0 0 0
-1.3 6.1 -1.7 0 0 0
-1.7 -1.7 11.2 0 0 0
0 0 0 24.3 0 0
0 0 0 0 24.3 0
0 0 0 0 0 14.8
Shear Modulus GV
53 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeB2 (mp-1009823) 0.0055 0.126 2
DyGa2 (mp-20064) 0.0087 0.000 2
TbGa2 (mp-2684) 0.0048 0.000 2
CeGa2 (mp-2209) 0.0009 0.000 2
YGa2 (mp-1914) 0.0063 0.000 2
EuZnGe (mp-9873) 0.0000 0.000 3
BaSbAu (mp-568895) 0.0021 0.000 3
BaAgAs (mp-7359) 0.0020 0.000 3
LaSeF (mp-7738) 0.0026 0.000 3
SrCuSb (mp-10749) 0.0012 0.000 3
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: P Ca_sv Cu_pv
Final Energy/Atom
-4.7002 eV
Corrected Energy
-28.2012 eV
-28.2012 eV = -28.2012 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 49740
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium copper(I) phosphide

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)