material

ZrP2

ID:

mp-1523

DOI:

10.17188/1191070


Tags: Zirconium 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
-0.966 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
5.02 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
PbSe (mp-2201) <1 0 0> <0 1 0> 0.008 155.6
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.011 206.8
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.014 270.7
AlN (mp-661) <1 0 1> <0 0 1> 0.020 160.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.020 344.6
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.021 326.8
GaSb (mp-1156) <1 0 0> <0 1 0> 0.026 155.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.047 252.7
CdSe (mp-2691) <1 0 0> <0 1 0> 0.048 155.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.057 217.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.068 217.8
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.073 248.9
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.083 280.0
PbSe (mp-2201) <1 1 0> <0 1 0> 0.091 217.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.094 275.7
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.094 217.8
Ni (mp-23) <1 0 0> <0 1 0> 0.106 62.2
InAs (mp-20305) <1 1 0> <0 1 0> 0.108 217.8
ZnO (mp-2133) <0 0 1> <1 0 1> 0.109 185.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.109 172.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.110 247.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.118 172.4
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.124 229.8
Al (mp-134) <1 1 1> <0 1 0> 0.134 280.0
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.135 138.6
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.137 326.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.146 68.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.158 155.6
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 0.162 137.9
GaN (mp-804) <1 0 1> <0 0 1> 0.171 114.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.180 229.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.181 57.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.190 137.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.191 207.8
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.193 155.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.198 124.4
AlN (mp-661) <1 0 0> <0 0 1> 0.202 206.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.211 275.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.211 196.1
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.211 193.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.218 229.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.226 275.7
Mg (mp-153) <1 0 1> <0 0 1> 0.227 114.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.227 298.7
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.230 155.6
InSb (mp-20012) <1 1 1> <1 0 1> 0.235 309.5
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.240 116.0
BN (mp-984) <1 0 1> <0 1 0> 0.246 217.8
InAs (mp-20305) <1 0 0> <0 1 0> 0.260 155.6
Ni (mp-23) <1 1 0> <0 0 1> 0.262 68.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 73 64 0 0 0
73 269 72 0 0 0
64 72 231 0 0 0
0 0 0 51 0 0
0 0 0 0 105 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.1 -1.1 0 0 0
-1.1 4.3 -1 0 0 0
-1.1 -1 4.9 0 0 0
0 0 0 19.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 11.7
Shear Modulus GV
83 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: P Zr_sv
Final Energy/Atom
-7.4187 eV
Corrected Energy
-89.0239 eV
-89.0239 eV = -89.0239 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24352
  • 400334

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)