material

HfP
ID:

mp-9953
DOI:

10.17188/1317052

Tags: Hafnium 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
NM
Formation Energy / Atom
-1.294 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
9.62 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

Electronic Structure

Topological data for ICSD ID 42914 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 151.3
BN (mp-984) <1 0 1> <0 0 1> 0.006 221.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.014 227.9
Mg (mp-153) <1 0 1> <0 0 1> 0.021 151.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.031 186.2
GaTe (mp-542812) <0 0 1> <1 0 0> 0.031 227.9
Mg (mp-153) <0 0 1> <0 0 1> 0.032 34.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.037 314.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.037 221.1
WS2 (mp-224) <1 1 0> <0 0 1> 0.042 314.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.049 244.3
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.060 141.1
BN (mp-984) <0 0 1> <0 0 1> 0.061 104.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.065 174.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.072 314.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.076 174.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.076 314.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.081 46.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.083 315.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.084 244.3
InP (mp-20351) <1 1 1> <0 0 1> 0.085 186.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.089 151.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.090 104.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.096 34.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.097 34.9
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.113 329.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.121 244.3
Ge (mp-32) <1 0 0> <1 0 1> 0.134 235.2
CdS (mp-672) <0 0 1> <0 0 1> 0.136 46.5
Ni (mp-23) <1 1 0> <1 0 0> 0.139 227.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.145 221.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.161 186.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.163 221.1
Mg (mp-153) <1 1 1> <0 0 1> 0.164 244.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.166 157.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.167 174.5
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.168 78.9
BN (mp-984) <1 1 0> <0 0 1> 0.174 302.5
GaN (mp-804) <1 0 1> <0 0 1> 0.183 151.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.184 256.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.187 174.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.206 46.5
Au (mp-81) <1 0 0> <1 1 0> 0.207 157.9
Au (mp-81) <1 1 0> <0 0 1> 0.207 372.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.211 221.1
PbS (mp-21276) <1 0 0> <1 0 1> 0.224 329.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.230 174.5
GaN (mp-804) <1 1 1> <0 0 1> 0.244 244.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.244 267.6
AlN (mp-661) <1 1 1> <0 0 1> 0.246 337.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
222 100 109 0 0 0
100 222 109 0 0 0
109 109 263 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.9 -1.8 0 0 0
-1.9 6.2 -1.8 0 0 0
-1.8 -1.8 5.3 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 16.4
Shear Modulus GV
91 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiTa3N4 (mp-39020) 0.2667 0.000 3
LiNbO2 (mp-3924) 0.2042 0.000 3
YbScO2 (mp-769119) 0.1210 0.057 3
LiTiO2 (mp-755000) 0.2022 0.054 3
MgTa2N3 (mp-39105) 0.0911 0.000 3
Li24Mn7Cr5O36 (mp-770312) 0.4517 0.022 4
Li24Mn7Cr5O36 (mp-770281) 0.4485 0.024 4
Li24Ti11CrO36 (mp-779775) 0.4479 0.010 4
Li4MnCrO6 (mp-770246) 0.4515 0.000 4
Li4TiCrO6 (mp-769686) 0.4506 0.061 4
TiP (mp-739) 0.0438 0.000 2
HfAs (mp-9954) 0.0378 0.000 2
ZrAs (mp-1682) 0.0111 0.000 2
ZrP (mp-11345) 0.0240 0.000 2
ScTe (mp-1079832) 0.0649 0.021 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.4999 0.139 5
Na (mp-999501) 0.4880 0.114 1
Sb (mp-632286) 0.7194 0.059 1
Te (mp-570459) 0.7172 0.044 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hf_pv P
Final Energy/Atom
-8.9789 eV
Corrected Energy
-71.8309 eV
-71.8309 eV = -71.8309 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42914
Submitted by
User remarks:
  • Hafnium phosphide (1/1)

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)