material

ZrP

ID:

mp-930

DOI:

10.17188/1313121


Tags: Zirconium phosphide (1/1) Zirconium(III) phosphide - HT

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
-1.334 eV

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

Energy Above Hull / Atom
0.046 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
5.45 g/cm3

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

Decomposes To
ZrP
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.022 340.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.035 56.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.057 252.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.070 194.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.070 252.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.087 309.1
Au (mp-81) <1 0 0> <1 0 0> 0.089 140.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.092 252.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.100 194.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.106 317.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.107 158.9
Cu (mp-30) <1 1 0> <1 1 0> 0.109 317.9
InP (mp-20351) <1 0 0> <1 0 0> 0.111 140.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.119 194.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.125 194.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.125 158.9
Cu (mp-30) <1 0 0> <1 0 0> 0.125 224.8
C (mp-48) <1 0 0> <1 0 0> 0.134 252.9
AlN (mp-661) <1 0 0> <1 0 0> 0.141 252.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.141 224.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.144 112.4
Mg (mp-153) <1 0 0> <1 0 0> 0.172 84.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.190 278.2
Ni (mp-23) <1 1 0> <1 1 0> 0.194 158.9
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.198 278.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.205 224.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.206 252.9
Ag (mp-124) <1 0 0> <1 0 0> 0.215 140.5
Ni (mp-23) <1 0 0> <1 0 0> 0.223 112.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.224 194.7
Al (mp-134) <1 1 1> <1 1 1> 0.224 194.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.234 357.6
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.245 243.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.248 119.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.254 252.9
BN (mp-984) <0 0 1> <1 1 0> 0.255 198.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.257 252.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.278 309.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.303 278.2
TiO2 (mp-390) <1 0 0> <1 1 1> 0.309 146.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.320 238.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.348 194.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.366 158.9
GaN (mp-804) <0 0 1> <1 1 0> 0.372 317.9
C (mp-48) <1 1 0> <1 1 0> 0.377 198.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.378 309.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.388 194.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.393 252.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.399 112.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.402 28.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
324 40 40 0 0 0
40 324 40 0 0 0
40 40 324 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.3 -0.3 0 0 0
-0.3 3.2 -0.3 0 0 0
-0.3 -0.3 3.2 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 20.7
Shear Modulus GV
86 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
1.54
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: P Zr_sv
Final Energy/Atom
-8.3109 eV
Corrected Energy
-16.6218 eV
-16.6218 eV = -16.6218 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648314
  • 77861

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)