material

InP3

ID:

mp-20050

DOI:

10.17188/1195214


Tags: Indium phosphide (1/3)

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
-0.063 eV

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

Energy Above Hull / Atom
0.050 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
4.16 g/cm3

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

Decomposes To
P + InP
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.002 343.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 343.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 343.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.007 196.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.007 229.3
BN (mp-984) <0 0 1> <0 0 1> 0.008 49.0
C (mp-48) <0 0 1> <0 0 1> 0.009 147.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.012 196.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.013 196.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.019 343.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.020 343.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.023 343.0
Ni (mp-23) <1 0 0> <1 0 1> 0.027 272.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.041 343.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.042 343.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.043 196.0
Al (mp-134) <1 1 1> <0 0 1> 0.043 196.0
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.055 132.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.073 343.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.076 181.6
AlN (mp-661) <0 0 1> <1 0 1> 0.082 272.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.089 196.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.097 147.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.104 196.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.110 245.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.116 152.9
Ni (mp-23) <1 1 1> <0 0 1> 0.118 147.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.120 196.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.123 229.3
C (mp-66) <1 1 1> <0 0 1> 0.139 196.0
BN (mp-984) <1 0 1> <1 1 0> 0.140 264.8
CdS (mp-672) <0 0 1> <0 0 1> 0.142 196.0
GaSe (mp-1943) <1 0 1> <1 0 1> 0.164 272.4
GaN (mp-804) <1 0 0> <0 0 1> 0.174 343.0
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.189 272.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.198 229.3
GaSe (mp-1943) <1 0 0> <1 0 1> 0.207 272.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.210 343.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.219 245.0
Ni (mp-23) <1 1 0> <0 0 1> 0.221 343.0
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.227 272.4
GaN (mp-804) <1 0 1> <0 0 1> 0.231 245.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.232 272.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.240 245.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.280 245.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.286 196.0
SiC (mp-8062) <1 1 1> <1 0 1> 0.289 272.4
AlN (mp-661) <1 1 0> <1 0 0> 0.297 305.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.317 76.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.339 196.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 44 25 1 0 0
44 120 25 -1 0 0
25 25 62 0 0 0
1 -1 0 12 0 0
0 0 0 0 12 1
0 0 0 0 1 38
Compliance Tensor Sij (10-12Pa-1)
10.2 -3.2 -2.8 -1.2 0 0
-3.2 10.2 -2.8 1.2 0 0
-2.8 -2.8 18.5 0 0 0
-1.2 1.2 0 82.9 0 0
0 0 0 0 82.9 -2.4
0 0 0 0 -2.4 26.7
Shear Modulus GV
26 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
1.83
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TePt (mp-11693) 0.6358 0.000 2
CaGe2 (mp-13286) 0.6940 0.007 2
GeP3 (mp-7542) 0.2598 0.023 2
SnP3 (mp-7541) 0.3312 0.005 2
PbS (mp-1012435) 0.6754 0.056 2
KSnSb (mp-3486) 0.6611 0.000 3
KSnAs (mp-3481) 0.7100 0.000 3
NbSeI (mp-23051) 0.7290 0.000 3
ReTeS (mp-5222) 0.7207 0.000 3
NaSnP (mp-29529) 0.7235 0.000 3
As (mp-11) 0.6142 0.000 1
P (mp-130) 0.6235 0.079 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
28
U Values
--
Pseudopotentials
VASP PAW: P In_d
Final Energy/Atom
-4.7978 eV
Corrected Energy
-38.3822 eV
-38.3822 eV = -38.3822 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 37073

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)