material

Ti2Te2P

ID:

mp-12527

DOI:

10.17188/1188960


Material Details

Final Magnetic Moment
0.025 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-1.083 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
5.51 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 220.0
BN (mp-984) <0 0 1> <0 0 1> 0.005 104.2
InP (mp-20351) <1 1 1> <0 0 1> 0.012 185.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.021 150.5
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.024 324.2
Mg (mp-153) <1 0 1> <0 0 1> 0.024 150.5
BN (mp-984) <1 0 1> <0 0 1> 0.025 220.0
CdS (mp-672) <0 0 1> <0 0 1> 0.028 46.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.033 243.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.034 243.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.037 185.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.046 312.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.049 277.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.058 347.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.064 185.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.064 312.6
Mg (mp-153) <0 0 1> <0 0 1> 0.064 34.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.068 312.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.076 173.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.080 188.8
Mg (mp-153) <1 1 1> <0 0 1> 0.083 243.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.090 173.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.091 81.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.098 312.6
Cu (mp-30) <1 0 0> <0 0 1> 0.102 92.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.103 218.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.109 46.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.110 46.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.111 46.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.111 104.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.112 218.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.118 92.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.119 150.5
Cu (mp-30) <1 1 0> <0 0 1> 0.125 92.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.125 34.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.126 34.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.132 231.5
AlN (mp-661) <1 0 0> <0 0 1> 0.134 127.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.142 243.1
Au (mp-81) <1 1 0> <1 0 0> 0.143 218.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.146 277.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.154 254.7
Te2W (mp-22693) <1 1 1> <0 0 1> 0.160 115.8
BN (mp-984) <1 1 0> <0 0 1> 0.161 301.0
Si (mp-149) <1 0 0> <0 0 1> 0.165 243.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.169 220.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.170 173.7
ZnO (mp-2133) <1 1 1> <1 1 1> 0.172 189.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.172 46.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.173 243.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 32 3 -2 0 0
32 117 3 2 0 0
3 3 7 0 0 0
-2 2 0 3 0 0
0 0 0 0 3 -2
0 0 0 0 -2 43
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.6 -2.9 7.3 0 0
-2.6 9.4 -2.9 -7.3 0 0
-2.9 -2.9 153.6 0 0 0
7.3 -7.3 0 384.2 0 0
0 0 0 0 384.2 14.6
0 0 0 0 14.6 24
Shear Modulus GV
23 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
23.33
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc2NCl2 (mp-28480) 0.2308 0.000 3
Lu2CCl2 (mp-573376) 0.1774 0.000 3
Ta2CS2 (mp-559976) 0.0556 0.007 3
Nb2CS2 (mp-5745) 0.1808 0.022 3
Zr2Te2P (mp-16765) 0.1336 0.000 3
SrLa6OsI12 (mp-567419) 0.7188 0.000 4
NaLa6OsI12 (mp-569905) 0.5959 0.000 4
LiTi(SeO)2 (mp-1072633) 0.7495 1.319 4
Na2Cl (mp-990084) 0.3576 0.104 2
Cd13I28 (mp-703595) 0.3683 0.014 2
HfTe2 (mp-32887) 0.3756 0.000 2
CrSe2 (mp-1009581) 0.3560 0.000 2
ZrSe2 (mp-2076) 0.3580 0.000 2
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: Ti_pv Te P
Final Energy/Atom
-6.4127 eV
Corrected Energy
-32.9077 eV
Uncorrected energy = -32.0637 eV Composition-based energy adjustment (-0.422 eV/atom x 2.0 atoms) = -0.8440 eV Corrected energy = -32.9077 eV

Detailed input parameters and outputs for all calculations


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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)