material

Zr(CuP)2

ID:

mp-8219

DOI:

10.17188/1307973


Tags: Zirconium dicopper(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
Unknown
Formation Energy / Atom
-0.662 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
5.97 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
C (mp-66) <1 1 1> <0 0 1> 0.000 88.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 164.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 88.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 240.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 12.6
Mg (mp-153) <0 0 1> <0 0 1> 0.006 113.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.013 202.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.015 259.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.018 94.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.027 164.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.034 202.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.034 40.8
GaSe (mp-1943) <1 0 0> <0 0 1> 0.034 202.3
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.037 204.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.038 113.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.039 113.8
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.048 204.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.057 202.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.057 163.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.057 81.6
BN (mp-984) <0 0 1> <0 0 1> 0.058 37.9
C (mp-66) <1 1 0> <1 1 0> 0.061 163.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.062 122.4
Ag (mp-124) <1 1 0> <1 1 1> 0.066 170.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.069 163.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.077 163.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.082 204.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.087 163.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.088 37.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.089 37.9
CdS (mp-672) <1 1 0> <1 1 1> 0.093 299.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.093 163.2
Au (mp-81) <1 1 0> <1 1 1> 0.107 170.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.107 88.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.108 139.1
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.108 294.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.111 37.9
C (mp-48) <1 0 1> <0 0 1> 0.125 240.3
BN (mp-984) <1 0 1> <0 0 1> 0.126 139.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.128 259.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.145 88.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.146 202.3
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.149 213.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.149 306.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.151 240.3
Al (mp-134) <1 0 0> <1 0 0> 0.167 212.1
GaTe (mp-542812) <0 0 1> <1 0 0> 0.173 306.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.173 212.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.191 316.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.196 113.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 80 79 -16 0 0
80 231 79 16 0 0
79 79 220 0 0 0
-16 16 0 48 0 0
0 0 0 0 48 -16
0 0 0 0 -16 76
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.6 -1.4 2.3 0 0
-1.6 5.5 -1.4 -2.3 0 0
-1.4 -1.4 5.6 0 0 0
2.3 -2.3 0 22.2 0 0
0 0 0 0 22.2 4.6
0 0 0 0 4.6 14.2
Shear Modulus GV
64 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: P Cu_pv Zr_sv
Final Energy/Atom
-6.1735 eV
Corrected Energy
-30.8673 eV
-30.8673 eV = -30.8673 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 35585

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)