material

TiCrP

ID:

mp-11580

DOI:

10.17188/1188085


Tags: Titanium chromium phosphide

Material Details

Final Magnetic Moment
0.108 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.952 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
5.65 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 96721 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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%)

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 142.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 142.4
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.004 164.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.004 106.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 249.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 106.8
GaAs (mp-2534) <1 0 0> <1 0 1> 0.012 164.8
CdS (mp-672) <0 0 1> <0 0 1> 0.022 106.8
CdS (mp-672) <1 0 0> <1 1 1> 0.028 202.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.045 178.0
GaN (mp-804) <0 0 1> <0 0 1> 0.047 35.6
Ge (mp-32) <1 0 0> <1 0 1> 0.059 164.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.064 83.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.070 249.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.078 106.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.084 35.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.085 35.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.089 106.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.090 228.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.094 103.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.100 106.8
Cu (mp-30) <1 0 0> <1 0 0> 0.112 103.8
AlN (mp-661) <1 1 1> <1 0 0> 0.114 228.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.123 164.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.129 228.4
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.131 151.8
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.139 164.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.141 270.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.155 186.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.176 186.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.178 251.8
InP (mp-20351) <1 1 1> <0 0 1> 0.179 249.1
Mg (mp-153) <0 0 1> <0 0 1> 0.183 35.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.188 251.8
BN (mp-984) <0 0 1> <1 1 1> 0.194 202.4
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.198 206.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.200 270.0
Mg (mp-153) <1 1 1> <1 1 1> 0.208 151.8
BN (mp-984) <1 1 1> <1 0 0> 0.211 270.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.227 178.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.232 332.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.239 186.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.244 41.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.248 103.8
C (mp-66) <1 0 0> <1 0 0> 0.251 103.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.257 228.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.263 142.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.264 143.9
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.266 251.8
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.267 251.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
369 136 133 0 0 0
136 369 133 0 0 0
133 133 306 0 0 0
0 0 0 145 0 0
0 0 0 0 145 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.9 -1.1 0 0 0
-0.9 3.4 -1.1 0 0 0
-1.1 -1.1 4.2 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 8.6
Shear Modulus GV
124 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
123 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrSi (mp-9916) 0.0917 0.025 3
CeCdAu (mp-11082) 0.1096 0.000 3
ZrGaNi (mp-1078832) 0.0939 0.000 3
TiCrAs (mp-1079641) 0.0944 0.024 3
SmCdPd (mp-1079744) 0.0916 0.000 3
Tb3Mn3Ga2Si (mp-22582) 0.7298 0.341 4
Tm3Mn3Ga2Si (mp-570450) 0.7188 0.090 4
Mg3Al8FeSi6 (mp-571315) 0.7177 0.141 4
Dy3Mn3Ga2Si (mp-21038) 0.7241 0.322 4
U3Al3NiRu2 (mp-1080528) 0.6939 0.087 4
USe2 (mp-8591) 0.2865 0.032 2
Ti2P (mp-30218) 0.3173 0.000 2
Mn2P (mp-1849) 0.3976 0.000 2
K2Re (mp-1080778) 0.2101 1.993 2
K2Tc (mp-1084834) 0.1797 1.575 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 Cr_pv P
Final Energy/Atom
-8.6053 eV
Corrected Energy
-77.4480 eV
-77.4480 eV = -77.4480 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96721
Submitted by
User remarks:
  • Titanium chromium phosphide

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)