material

TiP2
ID:

mp-20327
DOI:

10.17188/1195449

Tags: Titanium phosphide (1/2)

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
-0.820 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
4.27 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.006 144.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.012 275.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.013 153.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.017 153.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.018 232.2
SiC (mp-11714) <0 0 1> <1 0 1> 0.018 165.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.021 144.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.021 153.0
SiC (mp-7631) <0 0 1> <1 0 1> 0.022 165.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.023 153.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.024 153.0
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.031 275.1
C (mp-48) <1 1 0> <0 1 0> 0.035 166.3
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.041 153.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.044 166.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.047 103.2
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.048 185.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.048 309.7
GaN (mp-804) <1 0 1> <0 0 1> 0.060 227.1
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.063 172.8
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.063 172.8
Ag (mp-124) <1 0 0> <0 1 0> 0.065 138.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.072 153.0
LiNbO3 (mp-3731) <1 0 1> <0 1 1> 0.077 311.1
GaN (mp-804) <1 1 1> <1 0 0> 0.082 153.0
GaSe (mp-1943) <1 0 1> <1 0 1> 0.082 275.1
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.085 165.1
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.086 110.9
Au (mp-81) <1 0 0> <0 1 0> 0.087 138.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.088 103.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.094 185.8
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.094 277.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.099 61.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.100 153.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.100 221.8
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.108 277.2
CdTe (mp-406) <1 0 0> <0 1 0> 0.114 221.8
Mg (mp-153) <1 1 1> <1 0 0> 0.116 153.0
Au (mp-81) <1 1 1> <0 1 1> 0.117 242.0
CdS (mp-672) <1 1 0> <0 0 1> 0.133 247.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.134 268.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.143 153.0
GaTe (mp-542812) <1 0 1> <0 1 0> 0.143 194.1
KP(HO2)2 (mp-23959) <1 0 1> <0 1 0> 0.144 138.6
Ni (mp-23) <1 0 0> <1 1 0> 0.153 174.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.157 277.2
Ag (mp-124) <1 1 1> <0 1 1> 0.168 242.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.180 153.0
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.184 309.7
WS2 (mp-224) <1 1 0> <1 1 0> 0.186 232.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
220 68 74 0 0 0
68 301 72 0 0 0
74 72 240 0 0 0
0 0 0 70 0 0
0 0 0 0 107 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
5.3 -0.9 -1.4 0 0 0
-0.9 3.7 -0.8 0 0 0
-1.4 -0.8 4.8 0 0 0
0 0 0 14.4 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.7
Shear Modulus GV
92 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.22

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrAs2 (mp-27606) 0.2709 0.000 2
HfAs2 (mp-29646) 0.2783 0.000 2
Ge2Mo (mp-13688) 0.5211 0.000 2
Ce5Sn4 (mp-21693) 0.4545 0.000 2
ZrP2 (mp-1523) 0.4491 0.000 2
FeSiGe (mp-640075) 0.5901 0.149 3
Rb2UF6 (mp-13595) 0.4575 0.000 3
Sm2(MnBi2)3 (mp-569487) 0.6050 0.139 3
TlSbTe2 (mp-634989) 0.6057 0.358 3
K2ZrF6 (mp-13596) 0.4860 0.001 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
16
U Values
--
Pseudopotentials
VASP PAW: P Ti_pv
Final Energy/Atom
-7.0561 eV
Corrected Energy
-84.6735 eV
-84.6735 eV = -84.6735 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24351
Submitted by

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)