material

YTiGe

ID:

mp-5042

DOI:

10.17188/1208616


Tags: Yttrium titanium germanide (1/1/1) High pressure experimental phase

Material Details

Final Magnetic Moment
0.011 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.711 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
5.47 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

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]
GaAs (mp-2534) <1 0 0> <0 0 1> 0.000 33.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.006 94.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.006 33.1
Mg (mp-153) <1 0 1> <1 0 1> 0.008 283.0
Ge (mp-32) <1 0 0> <0 0 1> 0.014 33.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.014 148.8
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.016 94.4
Si (mp-149) <1 0 0> <0 0 1> 0.018 148.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.018 250.2
LiF (mp-1138) <1 1 0> <1 0 1> 0.022 70.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.023 283.0
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.029 309.6
Si (mp-149) <1 1 1> <1 1 0> 0.031 309.6
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.033 88.5
Ge (mp-32) <1 1 0> <1 0 1> 0.036 141.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.043 236.1
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.043 176.9
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.044 281.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.044 314.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.045 231.5
C (mp-66) <1 1 1> <1 0 1> 0.045 176.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.049 330.5
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.050 330.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.051 330.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.053 16.5
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.055 106.1
Al (mp-134) <1 1 1> <1 1 1> 0.055 141.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.065 66.1
GaAs (mp-2534) <1 1 0> <1 0 1> 0.075 141.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.082 82.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.083 314.2
Cu (mp-30) <1 0 0> <0 0 1> 0.093 66.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.094 214.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.098 47.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.101 165.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.102 99.2
AlN (mp-661) <1 0 1> <0 0 1> 0.105 198.4
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.112 141.5
BN (mp-984) <0 0 1> <1 0 1> 0.114 176.9
BN (mp-984) <1 1 0> <1 1 0> 0.114 132.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.124 125.1
InSb (mp-20012) <1 1 0> <1 1 1> 0.124 188.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.128 214.9
Al (mp-134) <1 0 0> <0 0 1> 0.132 16.5
Si (mp-149) <1 1 0> <1 0 0> 0.132 125.1
CdTe (mp-406) <1 1 0> <1 1 1> 0.144 188.9
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.144 176.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.146 94.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.148 248.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.151 132.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
138 84 45 0 0 0
84 138 45 0 0 0
45 45 161 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
11.8 -6.7 -1.4 0 0 0
-6.7 11.8 -1.4 0 0 0
-1.4 -1.4 7 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 14.1
Shear Modulus GV
52 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2As (mp-610522) 0.2983 0.019 2
Sr2As (mp-15697) 0.3335 0.080 2
Ba2As (mp-2768) 0.3449 0.079 2
EuO2 (mp-1018700) 0.2453 0.095 2
CeS2 (mp-1018663) 0.3501 0.000 2
DyTiGe (mp-20626) 0.0549 0.000 3
ErTiSi (mp-20918) 0.1049 0.000 3
HoTiSi (mp-22274) 0.1206 0.000 3
TbTiGe (mp-21433) 0.0577 0.000 3
HoTiGe (mp-22108) 0.1085 0.000 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
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ge_d Y_sv
Final Energy/Atom
-7.0381 eV
Corrected Energy
-42.2286 eV
-42.2286 eV = -42.2286 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 85904
  • 90233
Submitted by
User remarks:
  • Yttrium titanium germanide (1/1/1)
  • High pressure experimental phase

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)