material

GaP

ID:

mp-8882

DOI:

10.17188/1312805


Tags: Gallium phosphide

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
-0.402 eV

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

Energy Above Hull / Atom
0.010 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
4.01 g/cm3

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

Decomposes To
GaP
Band Gap
1.300 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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 ↑ ↓

  • 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]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 91.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.008 273.0
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.017 224.6
PbS (mp-21276) <1 0 0> <1 1 1> 0.019 179.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.028 156.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.030 52.2
Si (mp-149) <1 1 1> <0 0 1> 0.030 52.2
MgO (mp-1265) <1 0 0> <1 0 1> 0.031 308.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.031 169.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.033 156.5
Cu (mp-30) <1 1 1> <0 0 1> 0.034 91.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.035 52.2
GaN (mp-804) <0 0 1> <0 0 1> 0.037 117.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.039 247.8
InP (mp-20351) <1 1 1> <0 0 1> 0.039 247.8
C (mp-48) <1 1 0> <1 0 0> 0.041 99.3
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.043 280.3
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.047 140.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.051 273.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.055 326.0
Au (mp-81) <1 1 1> <0 0 1> 0.058 91.3
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.058 308.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.059 326.0
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.065 224.3
SiC (mp-7631) <1 0 1> <1 0 1> 0.066 336.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.068 148.9
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.068 280.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.068 252.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.069 52.2
Si (mp-149) <1 0 0> <1 0 0> 0.070 148.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.074 169.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.078 273.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.086 171.9
SiC (mp-7631) <1 0 0> <1 0 1> 0.094 140.2
InP (mp-20351) <1 0 0> <1 1 1> 0.107 179.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.117 169.5
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.118 223.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.119 339.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.120 124.1
LaF3 (mp-905) <1 0 1> <0 0 1> 0.120 208.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.123 52.2
Ag (mp-124) <1 1 1> <0 0 1> 0.136 91.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.137 91.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.138 117.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.142 143.4
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.142 280.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.143 99.3
Ag (mp-124) <1 1 0> <0 0 1> 0.147 195.6
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.154 252.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.157 140.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 45 30 0 0 0
45 151 30 0 0 0
30 30 176 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
7.4 -2 -0.9 0 0 0
-2 7.4 -0.9 0 0 0
-0.9 -0.9 6 0 0 0
0 0 0 23.9 0 0
0 0 0 0 23.9 0
0 0 0 0 0 18.9
Shear Modulus GV
52 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.06689 0.00000
0.00000 0.00000 0.00000 0.06689 0.00000 0.00000
0.05941 0.05941 -0.27398 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.27398 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.25 0.00 0.00
-0.00 10.25 -0.00
-0.00 0.00 10.55
Dielectric Tensor εij (total)
12.27 0.00 -0.01
0.00 12.28 0.05
-0.02 0.06 12.99
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.35
Polycrystalline dielectric constant εpoly
(total)
12.51
Refractive Index n
3.22
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: P Ga_d
Final Energy/Atom
-4.6198 eV
Corrected Energy
-18.4790 eV
-18.4790 eV = -18.4790 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67772

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)