material

Hf(CuP)2

ID:

mp-15986

DOI:

10.17188/1191498


Tags: Dicopper(I) hafnium phosphide Copper hafnium phosphide (1/0.5/1)

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
Unknown
Formation Energy / Atom
-0.619 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
7.94 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%)

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 200.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.005 87.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.006 37.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.006 200.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.015 87.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.022 200.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.023 238.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.037 202.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.045 303.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.045 12.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.052 238.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.052 200.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.056 87.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.058 161.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.064 161.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.066 200.4
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.072 185.4
C (mp-66) <1 1 1> <0 0 1> 0.072 87.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.075 162.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.078 121.2
GaTe (mp-542812) <0 0 1> <1 0 0> 0.078 303.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.086 80.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.088 186.7
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.094 126.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.096 256.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.097 370.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.108 87.7
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.110 256.7
Mg (mp-153) <0 0 1> <0 0 1> 0.117 112.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.121 202.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.125 313.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.127 233.3
Ag (mp-124) <1 0 0> <1 0 1> 0.134 291.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.144 186.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.146 93.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.151 100.2
Ge (mp-32) <1 1 0> <0 0 1> 0.154 187.9
SiC (mp-7631) <1 0 0> <1 1 0> 0.164 282.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.166 187.9
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.171 291.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.173 116.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.176 200.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.179 161.7
Ag (mp-124) <1 1 0> <1 1 1> 0.181 169.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.183 303.3
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.184 211.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.185 313.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.188 162.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.189 187.9
CdS (mp-672) <1 1 0> <1 1 1> 0.189 296.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 85 83 -16 -0 0
85 236 83 16 0 0
83 83 224 0 0 0
-16 16 0 56 0 0
-0 0 0 0 56 -16
0 0 0 0 -16 76
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.6 -1.4 2.1 0 0
-1.6 5.4 -1.4 -2.1 0 0
-1.4 -1.4 5.5 0 0 0
2.1 -2.1 0 19.2 0 0
0 0 0 0 19.2 4.1
0 0 0 0 4.1 14.1
Shear Modulus GV
67 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.29

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 Hf_pv
Final Energy/Atom
-6.4114 eV
Corrected Energy
-32.0572 eV
-32.0572 eV = -32.0572 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 627904
  • 53287

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)