material

CuP2

ID:

mp-927

DOI:

10.17188/1313103


Tags: Copper phosphide (1/2)

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
Unknown
Formation Energy / Atom
-0.117 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
4.29 g/cm3

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

Decomposes To
Stable
Band Gap
0.864 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.007 343.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.008 139.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.011 139.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.014 251.8
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.016 322.8
Mg (mp-153) <0 0 1> <0 1 1> 0.023 245.5
InP (mp-20351) <1 1 1> <0 1 1> 0.023 245.5
CdS (mp-672) <0 0 1> <0 1 1> 0.023 245.5
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.033 161.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.038 56.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.039 245.5
WS2 (mp-224) <0 0 1> <0 1 1> 0.039 245.5
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.043 282.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.048 145.3
CdS (mp-672) <1 0 1> <0 0 1> 0.051 195.8
NaCl (mp-22862) <1 1 1> <0 1 0> 0.057 282.5
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.061 162.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.063 245.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.063 56.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.070 56.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.071 139.9
CdS (mp-672) <1 0 0> <0 1 1> 0.074 343.7
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.084 254.2
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.085 282.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.088 363.7
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.088 268.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.090 254.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.108 139.9
Te2W (mp-22693) <1 0 0> <0 0 1> 0.108 195.8
TiO2 (mp-390) <0 0 1> <0 1 0> 0.109 201.8
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.112 214.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.112 139.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.116 279.8
GaAs (mp-2534) <1 1 1> <0 1 0> 0.119 282.5
BN (mp-984) <1 0 0> <0 0 1> 0.119 195.8
Te2W (mp-22693) <0 1 1> <0 1 1> 0.130 294.6
CdS (mp-672) <1 1 0> <0 1 0> 0.130 201.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.132 139.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.132 181.6
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.132 162.9
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.135 254.2
Ge (mp-32) <1 1 0> <0 0 1> 0.136 139.9
Ag (mp-124) <1 0 0> <0 1 0> 0.138 121.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.138 195.8
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.141 307.8
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.144 254.2
GaN (mp-804) <0 0 1> <0 1 1> 0.144 245.5
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.161 98.2
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.165 139.9
Al (mp-134) <1 1 0> <0 0 1> 0.166 139.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 60 66 0 15 0
60 149 61 0 9 0
66 61 155 0 -6 0
0 0 0 47 0 15
15 9 -6 0 70 0
0 0 0 15 0 64
Compliance Tensor Sij (10-12Pa-1)
11.2 -2.9 -3.7 0 -2.4 0
-2.9 8.8 -2.3 0 -0.7 0
-3.7 -2.3 9 0 1.9 0
0 0 0 23.1 0 -5.5
-2.4 -0.7 1.9 0 15.1 0
0 0 0 -5.5 0 16.8
Shear Modulus GV
53 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
16.92 -0.00 0.00
-0.00 15.64 -0.28
-0.00 -0.28 16.33
Dielectric Tensor εij (total)
17.57 0.01 0.01
0.01 15.88 -0.16
0.01 -0.16 16.68
Polycrystalline dielectric constant εpoly
(electronic contribution)
16.30
Polycrystalline dielectric constant εpoly
(total)
16.71
Refractive Index n
4.04
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: P Cu_pv
Final Energy/Atom
-5.0864 eV
Corrected Energy
-61.0366 eV
-61.0366 eV = -61.0366 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 653601
  • 35282

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)