material

Ca(CuP)2

ID:

mp-7422

DOI:

10.17188/1287960


Tags: High pressure experimental phase Calcium copper phosphide (1/2/2)

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
-0.554 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.011 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
4.82 g/cm3

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

Decomposes To
CuP2 + CaCuP + Ca(Cu2P)2
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 32.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.001 145.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.004 110.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.004 16.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.006 156.8
CdS (mp-672) <1 0 0> <0 0 1> 0.012 259.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.017 129.6
Ni (mp-23) <1 1 0> <1 1 1> 0.018 173.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.019 145.8
Al (mp-134) <1 0 0> <0 0 1> 0.023 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.024 210.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.029 84.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.032 210.7
CdS (mp-672) <1 0 1> <1 0 0> 0.034 196.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.036 156.8
NaCl (mp-22862) <1 1 1> <1 0 1> 0.036 169.7
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.037 173.3
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.037 297.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.040 166.3
Cu (mp-30) <1 0 0> <0 0 1> 0.040 64.8
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.041 55.4
AlN (mp-661) <1 0 1> <0 0 1> 0.046 194.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.046 81.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.049 196.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.052 291.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.053 259.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.055 64.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.059 226.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.068 145.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.069 16.2
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.070 55.4
BN (mp-984) <1 1 1> <1 0 0> 0.072 235.2
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.072 169.7
C (mp-48) <0 0 1> <0 0 1> 0.086 210.7
CdS (mp-672) <1 1 1> <0 0 1> 0.089 210.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.092 32.4
MgO (mp-1265) <1 1 1> <1 0 1> 0.093 127.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.099 243.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.103 55.4
C (mp-66) <1 0 0> <0 0 1> 0.104 64.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.105 196.0
GaAs (mp-2534) <1 1 1> <1 0 1> 0.107 169.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.112 196.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.112 145.8
Mg (mp-153) <0 0 1> <0 0 1> 0.113 324.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.113 156.8
C (mp-66) <1 1 1> <1 1 1> 0.114 288.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.114 221.8
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.115 277.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.116 221.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 28 64 0 0 0
28 177 64 0 0 0
64 64 112 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
7.1 0.4 -4.3 0 0 0
0.4 7.1 -4.3 0 0 0
-4.3 -4.3 13.8 0 0 0
0 0 0 27.9 0 0
0 0 0 0 27.9 0
0 0 0 0 0 47.7
Shear Modulus GV
39 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.97
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb(CuSi)2 (mp-5934) 0.0306 0.000 3
Ce(CuSi)2 (mp-5452) 0.0532 0.000 3
Li(NiP)2 (mp-8310) 0.0170 0.000 3
Eu(CuSi)2 (mp-3412) 0.0581 0.000 3
Tb(AlAu)2 (mp-1078833) 0.0394 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.6177 0.000 4
EuGa4 (mp-21884) 0.0590 0.000 2
ThZn4 (mp-536) 0.0577 0.000 2
SrGa4 (mp-1827) 0.0375 0.000 2
BaAl4 (mp-1903) 0.1528 0.000 2
BaIn4 (mp-22687) 0.0595 0.000 2
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
-4.7598 eV
Corrected Energy
-23.7989 eV
-23.7989 eV = -23.7989 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41756
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium copper phosphide (1/2/2)

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)