material

Hf2SbP

ID:

mp-567220

DOI:

10.17188/1272689


Tags: High pressure experimental phase Hafnium antimony phosphide (2/1/1) Hafnium antimonide phosphide (2/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.986 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
10.20 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 200.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 200.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.008 200.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.019 87.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.021 37.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.024 12.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.030 238.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.033 87.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.036 263.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.038 87.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.044 87.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.044 238.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.046 263.6
C (mp-66) <1 1 1> <0 0 1> 0.046 87.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.049 163.2
CdTe (mp-406) <1 0 0> <1 1 0> 0.070 87.1
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.080 207.4
Mg (mp-153) <0 0 1> <0 0 1> 0.085 113.0
SiC (mp-8062) <1 0 0> <1 1 0> 0.086 174.3
AlN (mp-661) <1 0 1> <0 0 1> 0.087 301.3
Ge (mp-32) <1 0 0> <0 0 1> 0.088 263.6
InSb (mp-20012) <1 0 0> <1 1 0> 0.092 87.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.092 251.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.093 200.9
TePb (mp-19717) <1 0 0> <1 1 0> 0.104 87.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.113 200.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.117 100.4
Al (mp-134) <1 0 0> <0 0 1> 0.118 263.6
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.123 87.1
C (mp-48) <1 0 1> <0 0 1> 0.125 238.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.127 200.9
GaSe (mp-1943) <1 0 0> <0 0 1> 0.139 200.9
Ge (mp-32) <1 1 0> <0 0 1> 0.141 188.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.142 188.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.150 163.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.159 263.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.163 313.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.167 87.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.169 313.8
BN (mp-984) <1 1 0> <0 0 1> 0.171 100.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.173 188.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.173 313.8
Ag (mp-124) <1 1 0> <0 0 1> 0.175 339.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.175 113.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.177 113.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.192 251.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.196 138.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.197 263.6
Ni (mp-23) <1 0 0> <1 0 1> 0.198 259.3
C (mp-48) <1 1 1> <0 0 1> 0.198 339.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 79 98 0 0 0
79 182 98 0 0 0
98 98 205 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
7.8 -1.9 -2.8 0 0 0
-1.9 7.8 -2.8 0 0 0
-2.8 -2.8 7.6 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 19.4
Shear Modulus GV
75 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.4762 0.000 4
Na3Ni2SbO6 (mp-971678) 0.4444 0.000 4
Na3Co2SbO6 (mp-561940) 0.5160 0.098 4
K3NaFeCl6 (mp-752477) 0.5211 0.060 4
Li8Mn3CrO12 (mp-765119) 0.5094 0.093 4
ZrAs (mp-1682) 0.2824 0.000 2
ZrP (mp-11345) 0.2704 0.000 2
TiP (mp-739) 0.2892 0.000 2
HfP (mp-9953) 0.2783 0.000 2
TiS (mp-557762) 0.1872 0.133 2
Nb2PC (mp-9987) 0.0741 0.000 3
Ti2CS (mp-3732) 0.0839 0.000 3
Zr2SbP (mp-5137) 0.0257 0.000 3
Zr2CS (mp-5025) 0.0878 0.000 3
Ti2SbP (mp-5244) 0.0605 0.000 3
Xe (mp-979286) 0.7450 0.006 1
Na (mp-999501) 0.4473 0.129 1
Te (mp-570459) 0.7329 0.041 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 Sb P
Final Energy/Atom
-8.3464 eV
Corrected Energy
-66.7713 eV
-66.7713 eV = -66.7713 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638764
  • 153679
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium antimony phosphide (2/1/1)

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)