material

Yb(ZnP)2

ID:

mp-9582

DOI:

10.17188/1313353


Tags: Ytterbium(II) dizinc phosphide Ytterbium zinc phosphide (1/2/2)

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
NM
Formation Energy / Atom
-0.745 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
6.37 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.860 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 648298 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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]
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.000 191.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 267.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 267.7
BN (mp-984) <0 0 1> <0 0 1> 0.003 169.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.005 183.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 183.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 267.7
CdS (mp-672) <0 0 1> <0 0 1> 0.009 183.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.011 56.4
SiC (mp-7631) <1 1 1> <1 0 1> 0.012 245.7
Al (mp-134) <1 0 0> <1 0 0> 0.015 81.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.017 126.8
SiC (mp-7631) <1 1 0> <1 0 1> 0.018 245.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.023 225.4
InP (mp-20351) <1 1 1> <0 0 1> 0.025 183.2
GaN (mp-804) <0 0 1> <0 0 1> 0.026 169.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.028 183.2
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.031 327.4
Ni (mp-23) <1 0 0> <1 1 1> 0.032 49.3
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.034 197.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.035 81.8
C (mp-66) <1 1 1> <0 0 1> 0.037 267.7
CsI (mp-614603) <1 0 0> <1 1 1> 0.037 246.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.043 163.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.043 225.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.048 267.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.049 169.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.050 169.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.053 163.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.055 236.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.058 267.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.061 163.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.063 98.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.066 84.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.068 163.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.072 267.7
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.074 246.6
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.086 153.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.095 225.4
Ge (mp-32) <1 1 0> <1 0 0> 0.099 327.4
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.101 246.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.102 56.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.102 218.3
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.104 184.2
Mg (mp-153) <0 0 1> <0 0 1> 0.106 169.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.109 327.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.110 126.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.115 225.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.116 183.2
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.117 246.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 38 33 -7 0 0
38 155 33 7 0 0
33 33 122 0 0 0
-7 7 0 41 0 0
0 0 0 0 41 -7
0 0 0 0 -7 59
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.5 -1.6 1.5 0 0
-1.5 7.2 -1.6 -1.5 0 0
-1.6 -1.6 9.1 0 0 0
1.5 -1.5 0 24.8 0 0
0 0 0 0 24.8 3
0 0 0 0 3 17.4
Shear Modulus GV
50 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(CdSb)2 (mp-8150) 0.0977 0.000 3
Ca(ZnSb)2 (mp-7429) 0.0590 0.000 3
Yb(ZnAs)2 (mp-10314) 0.0923 0.000 3
Yb(ZnSb)2 (mp-1068431) 0.0787 0.000 3
Ca(ZnP)2 (mp-9569) 0.0645 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2854 0.040 4
Li8VO5F (mp-765837) 0.7361 0.049 4
LiCaGaN2 (mp-570948) 0.7356 0.000 4
LiFeCuS2 (mp-755288) 0.3035 0.262 4
Pu2O3 (mp-21423) 0.1759 0.073 2
Ce2O3 (mp-2721) 0.1868 0.044 2
Tm2O3 (mp-13067) 0.2018 0.080 2
Lu2O3 (mp-13068) 0.1964 0.092 2
Ce2O3 (mp-906096) 0.1961 0.044 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: Yb_2 Zn P
Final Energy/Atom
-3.7224 eV
Corrected Energy
-18.6119 eV
Uncorrected energy = -18.6119 eV Corrected energy = -18.6119 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100271
  • 648298
Submitted by
User remarks:
  • Ytterbium(II) dizinc 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)