material

Hf2P

ID:

mp-504659

DOI:

10.17188/1261896


Tags: Hafnium phosphide (2/1)

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
-1.006 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
11.60 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
Pnnm [58]
Hall
-P 2 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]
TiO2 (mp-390) <1 1 0> <0 1 1> 0.086 209.9
C (mp-66) <1 1 0> <0 1 0> 0.538 54.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.629 185.1
SiC (mp-7631) <1 1 0> <0 1 0> 0.689 162.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.752 132.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.772 132.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.836 132.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.978 176.8
LaF3 (mp-905) <1 0 0> <0 0 1> 1.014 265.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 1.140 44.2
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 1.301 108.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 1.529 192.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 1.774 185.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 1.789 162.7
TiO2 (mp-2657) <1 0 1> <0 1 1> 1.817 279.9
CdSe (mp-2691) <1 0 0> <0 0 1> 2.093 309.3
YAlO3 (mp-3792) <1 0 0> <0 1 0> 2.125 162.7
GaSb (mp-1156) <1 0 0> <0 0 1> 2.129 309.3
BN (mp-984) <0 0 1> <0 0 1> 2.171 265.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 2.235 309.3
SiC (mp-7631) <1 0 0> <1 0 0> 2.267 185.1
PbSe (mp-2201) <1 0 0> <0 0 1> 2.286 309.3
AlN (mp-661) <0 0 1> <0 0 1> 2.328 309.3
GaSe (mp-1943) <1 0 0> <0 1 0> 2.366 271.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 2.387 190.3
GaN (mp-804) <1 0 1> <0 0 1> 2.463 309.3
SiC (mp-8062) <1 0 0> <0 0 1> 2.486 309.3
Mg (mp-153) <1 0 0> <0 0 1> 2.567 132.6
InSb (mp-20012) <1 1 1> <0 0 1> 2.602 309.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 2.762 309.3
Ag (mp-124) <1 0 0> <0 0 1> 2.885 309.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 2.919 309.3
CdTe (mp-406) <1 1 1> <0 0 1> 2.956 309.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 3.087 309.3
GaN (mp-804) <1 1 1> <0 0 1> 3.111 309.3
InAs (mp-20305) <1 0 0> <0 0 1> 3.125 309.3
Ag (mp-124) <1 1 0> <0 1 0> 3.167 217.0
YVO4 (mp-19133) <1 0 0> <0 1 1> 3.269 139.9
Te2Mo (mp-602) <1 0 0> <0 1 0> 3.638 54.2
NaCl (mp-22862) <1 0 0> <0 0 1> 3.729 353.5
Cu (mp-30) <1 0 0> <0 0 1> 3.789 132.6
Cu (mp-30) <1 1 1> <0 1 0> 3.915 271.2
GaN (mp-804) <1 0 0> <0 0 1> 3.931 132.6
C (mp-66) <1 0 0> <0 0 1> 3.957 88.4
Au (mp-81) <1 0 0> <0 0 1> 4.082 309.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 4.099 220.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 4.148 265.1
PbSe (mp-2201) <1 1 1> <0 1 0> 4.170 271.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 4.189 220.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 4.265 309.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 84 115 0 0 0
84 251 115 0 0 0
115 115 215 0 0 0
0 0 0 104 0 0
0 0 0 0 95 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
5.5 -0.7 -2.6 0 0 0
-0.7 5.3 -2.5 0 0 0
-2.6 -2.5 7.4 0 0 0
0 0 0 9.6 0 0
0 0 0 0 10.5 0
0 0 0 0 0 16
Shear Modulus GV
79 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Hf_pv P
Final Energy/Atom
-9.4442 eV
Corrected Energy
-339.9929 eV
-339.9929 eV = -339.9929 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24350

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)