material

ZrP

ID:

mp-11345

DOI:

10.17188/1187752


Tags: Zirconium phosphide (1/1)

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
-1.380 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
5.40 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 154.7
C (mp-66) <1 1 1> <0 0 1> 0.001 154.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.002 107.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.003 142.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.007 154.7
GaN (mp-804) <0 0 1> <0 0 1> 0.010 35.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.012 154.7
Si (mp-149) <1 1 1> <0 0 1> 0.016 154.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.026 107.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.026 226.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.031 107.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.037 107.1
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.048 273.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.050 226.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.069 119.0
BN (mp-984) <1 1 1> <0 0 1> 0.069 202.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.070 178.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.076 226.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.080 226.2
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.082 273.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.088 226.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.090 250.0
C (mp-66) <1 1 0> <1 0 0> 0.093 234.2
LaF3 (mp-905) <1 1 0> <1 0 0> 0.098 93.7
TePb (mp-19717) <1 1 0> <1 0 1> 0.102 241.7
NaCl (mp-22862) <1 0 0> <1 1 0> 0.102 162.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.102 226.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.114 281.0
SiC (mp-7631) <1 1 0> <1 0 1> 0.125 241.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.129 214.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.133 35.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.134 35.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.134 130.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.136 162.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.143 226.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.151 83.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.155 47.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.171 321.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.180 162.3
KCl (mp-23193) <1 0 0> <1 1 0> 0.184 81.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.239 234.2
Mg (mp-153) <0 0 1> <0 0 1> 0.241 35.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.242 190.5
GaN (mp-804) <1 0 1> <0 0 1> 0.247 154.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.254 178.6
Al (mp-134) <1 1 1> <0 0 1> 0.258 83.3
Ge (mp-32) <1 1 1> <0 0 1> 0.260 226.2
BN (mp-984) <1 0 0> <0 0 1> 0.269 214.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.271 226.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.279 234.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 86 96 0 0 0
86 208 96 0 0 0
96 96 244 0 0 0
0 0 0 120 0 0
0 0 0 0 120 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.8 -1.8 0 0 0
-1.8 6.4 -1.8 0 0 0
-1.8 -1.8 5.5 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.3 0
0 0 0 0 0 16.4
Shear Modulus GV
86 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: P Zr_sv
Final Energy/Atom
-8.3570 eV
Corrected Energy
-66.8560 eV
-66.8560 eV = -66.8560 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 77860

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)