material

TiP

ID:

mp-739

DOI:

10.17188/1287915


Tags: Titanum phosphide (1/1) Titanium 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
Unknown
Formation Energy / Atom
-1.186 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
4.22 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 ↑ ↓

  • 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> 0.000 201.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.003 201.1
CdS (mp-672) <0 0 1> <0 0 1> 0.004 137.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.005 201.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.017 137.6
BN (mp-984) <1 0 1> <0 0 1> 0.018 222.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.021 201.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.027 169.3
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.030 211.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.036 127.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.046 74.1
GaP (mp-2490) <1 0 0> <1 0 1> 0.047 211.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.053 137.6
C (mp-66) <1 1 1> <0 0 1> 0.067 201.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.078 211.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.083 201.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.100 201.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.101 31.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.102 169.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.113 222.3
CdS (mp-672) <1 0 1> <0 0 1> 0.116 328.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.118 264.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.119 201.1
Si (mp-149) <1 0 0> <1 0 1> 0.125 211.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.130 243.4
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.133 211.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.143 158.8
C (mp-48) <1 0 1> <1 0 1> 0.148 296.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.150 95.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.156 169.3
Mg (mp-153) <1 1 0> <0 0 1> 0.165 285.8
Mg (mp-153) <1 0 0> <1 1 1> 0.177 215.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.177 328.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.195 164.0
Al (mp-134) <1 1 1> <0 0 1> 0.201 201.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.201 127.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.210 222.3
C (mp-48) <1 1 0> <0 0 1> 0.217 328.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.219 137.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.219 349.3
LaF3 (mp-905) <1 1 0> <0 0 1> 0.232 275.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.233 285.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.238 148.2
InP (mp-20351) <1 1 0> <1 0 1> 0.240 254.0
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.241 296.3
TiO2 (mp-390) <1 0 1> <0 0 1> 0.242 275.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.246 349.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.247 284.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.261 127.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.263 127.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 82 97 0 0 0
82 222 97 0 0 0
97 97 253 0 0 0
0 0 0 135 0 0
0 0 0 0 135 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.4 -1.7 0 0 0
-1.4 5.7 -1.7 0 0 0
-1.7 -1.7 5.3 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 14.3
Shear Modulus GV
96 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: P Ti_pv
Final Energy/Atom
-7.8376 eV
Corrected Energy
-62.7007 eV
-62.7007 eV = -62.7007 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76025
  • 24337

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)