material

PH4I

ID:

mp-24409

DOI:

10.17188/1200079


Tags: High pressure experimental phase Phosphonium iodide

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
-0.190 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
2.80 g/cm3

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

Decomposes To
Stable
Band Gap
3.679 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 164.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.001 164.9
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.001 254.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.003 254.8
C (mp-48) <1 1 1> <1 0 1> 0.003 101.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.004 211.9
Ge (mp-32) <1 0 0> <0 0 1> 0.004 164.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.004 239.7
C (mp-66) <1 0 0> <0 0 1> 0.004 164.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.004 41.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.007 254.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.007 164.9
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.008 127.1
Al (mp-134) <1 0 0> <0 0 1> 0.008 82.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.009 164.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.009 329.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.010 82.4
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.010 127.1
GaN (mp-804) <1 1 1> <1 1 0> 0.010 339.0
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.010 177.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.011 247.3
C (mp-66) <1 1 0> <1 0 1> 0.012 254.8
Ni (mp-23) <1 1 0> <0 0 1> 0.013 329.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.014 296.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.015 206.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.016 82.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.016 127.1
Mg (mp-153) <0 0 1> <1 0 0> 0.016 209.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.016 209.7
Ni (mp-23) <1 0 0> <0 0 1> 0.017 206.1
Cu (mp-30) <1 0 0> <0 0 1> 0.018 206.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.018 89.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.020 89.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.020 329.7
Al (mp-134) <1 1 0> <1 1 0> 0.020 296.6
AlN (mp-661) <1 0 0> <1 0 1> 0.021 203.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.021 254.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.021 209.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.021 209.7
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.022 269.7
Te2W (mp-22693) <1 0 1> <1 0 1> 0.022 101.9
CdS (mp-672) <1 1 1> <0 0 1> 0.022 206.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.023 164.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.023 236.5
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.023 118.2
SiC (mp-11714) <1 0 0> <1 0 1> 0.024 254.8
Ag (mp-124) <1 1 0> <1 0 0> 0.025 269.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.025 179.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.025 209.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.025 305.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 10 10 0 0 0
10 22 8 0 0 0
10 8 22 0 0 0
0 0 0 7 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
59.1 -19.3 -19.3 0 0 0
-19.3 58.7 -12.4 0 0 0
-19.3 -12.4 58.7 0 0 0
0 0 0 153.3 0 0
0 0 0 0 121.7 0
0 0 0 0 0 121.7
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaCoPO (mp-19370) 0.7483 0.220 4
SiH (mp-29803) 0.7212 0.025 2
PH4Br (mp-27689) 0.1272 0.000 3
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: H P I
Final Energy/Atom
-3.5042 eV
Corrected Energy
-42.0499 eV
-42.0499 eV = -42.0499 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22083
Submitted by
User remarks:
  • High pressure experimental phase
  • Phosphonium iodide

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)