material

Zr4CuP

ID:

mp-581733

DOI:

10.17188/1276882


Tags: Copper zirconium phosphide (1/4/1)

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
NM
Formation Energy / Atom
-0.553 eV

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

Energy Above Hull / Atom
0.072 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
6.66 g/cm3

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

Decomposes To
Zr7Cu10 + Zr2Cu + Zr3P
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
P4/mcc [124]
Hall
-P 4 2c
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%)

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]
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.002 98.8
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.006 296.4
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.006 296.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.006 296.4
SiC (mp-7631) <1 1 0> <1 0 0> 0.015 244.5
Cu (mp-30) <1 0 0> <0 0 1> 0.017 170.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.018 130.6
Cu (mp-30) <1 1 1> <1 1 0> 0.033 296.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.036 213.5
Ag (mp-124) <1 1 0> <1 0 0> 0.036 244.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.036 298.9
Al (mp-134) <1 0 0> <0 0 1> 0.038 213.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.038 49.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.038 341.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.042 174.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.045 49.4
TePb (mp-19717) <1 1 0> <1 0 0> 0.045 244.5
TePb (mp-19717) <1 1 1> <1 1 0> 0.048 148.2
AlN (mp-661) <1 0 0> <1 0 0> 0.050 314.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.052 341.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.054 34.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.060 139.7
SiC (mp-8062) <1 1 1> <1 1 0> 0.060 98.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.062 104.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.062 314.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.064 345.8
Au (mp-81) <1 1 0> <1 0 0> 0.067 244.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.080 42.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.091 314.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.096 213.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.096 170.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.103 213.5
C (mp-66) <1 1 0> <0 0 1> 0.106 341.6
BN (mp-984) <1 0 0> <1 1 1> 0.115 195.9
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.116 165.5
Ni (mp-23) <1 0 0> <1 1 1> 0.121 195.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.151 349.3
Ag (mp-124) <1 0 0> <0 0 1> 0.153 85.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.155 42.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.175 244.5
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.178 49.4
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.183 110.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.198 197.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.201 314.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.203 247.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.218 174.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.225 174.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.225 213.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.233 341.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.242 341.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 86 86 0 0 0
86 186 98 0 0 0
86 98 186 0 0 0
0 0 0 37 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
8.3 -2.5 -2.5 0 0 0
-2.5 8.2 -3.1 0 0 0
-2.5 -3.1 8.2 0 0 0
0 0 0 27 0 0
0 0 0 0 17.4 0
0 0 0 0 0 17.4
Shear Modulus GV
49 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb4CoP (mp-21447) 0.1653 0.043 3
Nb4SiNi (mp-22396) 0.1710 0.012 3
Ta4FeP (mp-22444) 0.2028 0.050 3
Nb4FeSi (mp-22312) 0.1791 0.045 3
Nb4CoSi (mp-10003) 0.1569 0.019 3
MnGe2 (mp-1094140) 0.1556 0.064 2
Mn2B (mp-20318) 0.1690 0.000 2
FeGe2 (mp-21117) 0.1590 0.021 2
Th2Au (mp-1629) 0.1522 0.000 2
FeGe2 (mp-1071018) 0.1557 0.021 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: Zr_sv Cu_pv P
Final Energy/Atom
-7.8363 eV
Corrected Energy
-94.0351 eV
-94.0351 eV = -94.0351 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108398
Submitted by
User remarks:
  • Copper zirconium phosphide (1/4/1)

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)