material

YPPt

ID:

mp-16304

DOI:

10.17188/1191765


Tags: Yttrium platinum phosphide (1/1/1)

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
NM
Formation Energy / Atom
-1.352 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
9.03 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 77779 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane 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]
Cu (mp-30) <1 1 1> <1 1 1> 0.001 158.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.010 129.4
AlN (mp-661) <0 0 1> <0 0 1> 0.011 59.2
BN (mp-984) <0 0 1> <0 0 1> 0.013 103.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.019 192.2
GaTe (mp-542812) <0 0 1> <1 0 0> 0.022 226.5
PbS (mp-21276) <1 1 0> <1 0 0> 0.022 307.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.027 221.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.029 310.5
GaP (mp-2490) <1 1 0> <1 0 0> 0.030 129.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.035 145.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.041 145.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.042 310.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.050 226.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.054 129.4
C (mp-48) <1 0 0> <1 0 0> 0.058 97.1
C (mp-48) <1 1 0> <1 1 0> 0.059 168.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.063 310.5
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.076 226.5
Ag (mp-124) <1 1 0> <1 0 0> 0.082 48.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.083 281.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.084 221.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.088 158.4
ZnO (mp-2133) <1 0 1> <1 0 1> 0.090 197.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.092 258.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.102 129.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.107 307.4
C (mp-48) <0 0 1> <0 0 1> 0.107 133.1
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.112 280.2
Cu (mp-30) <1 1 0> <0 0 1> 0.113 73.9
Te2W (mp-22693) <0 1 1> <1 0 1> 0.116 175.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.126 97.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.131 210.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.132 258.8
C (mp-48) <1 1 1> <0 0 1> 0.136 236.6
Au (mp-81) <1 1 1> <1 0 0> 0.138 242.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.139 266.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.141 44.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.148 258.8
Cu (mp-30) <1 0 0> <0 0 1> 0.162 103.5
Ge (mp-32) <1 1 0> <0 0 1> 0.167 236.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.169 221.8
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.175 221.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.175 194.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.175 129.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.180 109.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.181 153.4
Au (mp-81) <1 1 0> <1 0 0> 0.185 48.5
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.188 221.8
LaF3 (mp-905) <1 0 1> <1 1 0> 0.188 140.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 146 77 0 0 0
146 233 77 0 0 0
77 77 146 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
7.4 -4 -1.8 0 0 0
-4 7.4 -1.8 0 0 0
-1.8 -1.8 8.7 0 0 0
0 0 0 19.4 0 0
0 0 0 0 19.4 0
0 0 0 0 0 22.9
Shear Modulus GV
50 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaNiSb (mp-9235) 0.0041 0.000 3
CaCuAs (mp-4120) 0.0071 0.000 3
SrZnPb (mp-1019280) 0.0041 0.017 3
GdPPt (mp-16340) 0.0103 0.000 3
SrAgP (mp-10667) 0.0040 0.000 3
ThAl2 (mp-669) 0.0116 0.000 2
TmSi2 (mp-772) 0.0117 0.099 2
UGa2 (mp-20632) 0.0070 0.139 2
PuSi2 (mp-10186) 0.0080 0.012 2
ErSi2 (mp-2145) 0.0103 0.083 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: Y_sv P Pt
Final Energy/Atom
-7.3357 eV
Corrected Energy
-22.0072 eV
Uncorrected energy = -22.0072 eV Corrected energy = -22.0072 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77779
Submitted by
User remarks:
  • Yttrium platinum phosphide (1/1/1)

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)