material

Yb(ZnAs)2

ID:

mp-10314

DOI:

10.17188/1186955


Tags: Ytterbium zinc arsenide (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
Unknown
Formation Energy / Atom
-0.689 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
7.14 g/cm3

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

Decomposes To
Stable
Band Gap
0.429 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 45.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 197.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 197.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 181.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 181.9
GaN (mp-804) <1 1 0> <1 0 1> 0.002 262.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.006 197.1
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.006 210.8
BN (mp-984) <1 1 1> <1 0 0> 0.007 204.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 15.2
Al (mp-134) <1 1 1> <0 0 1> 0.007 197.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.011 227.4
Au (mp-81) <1 0 0> <1 0 0> 0.012 87.4
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.016 229.9
AlN (mp-661) <1 1 1> <0 0 1> 0.021 227.4
Al (mp-134) <1 0 0> <1 1 1> 0.023 210.8
Te2W (mp-22693) <1 1 1> <0 0 1> 0.024 227.4
Cu (mp-30) <1 0 0> <1 1 1> 0.026 52.7
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.028 262.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.031 197.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.037 106.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.038 174.8
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.040 210.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.041 197.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.044 227.4
Ag (mp-124) <1 0 0> <1 0 0> 0.048 87.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.050 197.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.052 181.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.054 320.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.061 60.6
C (mp-66) <1 1 1> <0 0 1> 0.063 197.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.065 318.3
CdS (mp-672) <0 0 1> <0 0 1> 0.065 15.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.066 227.4
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.070 210.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.086 116.6
Ni (mp-23) <1 0 0> <1 0 0> 0.087 145.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.089 233.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.095 263.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.095 318.3
Mg (mp-153) <0 0 1> <0 0 1> 0.098 60.6
InP (mp-20351) <1 1 1> <0 0 1> 0.100 60.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.101 106.1
InP (mp-20351) <1 0 0> <1 0 0> 0.102 174.8
C (mp-48) <1 0 0> <1 0 1> 0.106 229.9
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.106 164.2
CdS (mp-672) <1 0 1> <1 0 1> 0.107 32.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.116 87.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.122 106.1
NaCl (mp-22862) <1 0 0> <1 1 1> 0.125 263.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 35 28 -6 0 0
35 128 28 6 0 0
28 28 103 0 0 0
-6 6 0 30 0 0
0 0 0 0 30 -6
0 0 0 0 -6 47
Compliance Tensor Sij (10-12Pa-1)
8.9 -2.1 -1.9 2 0 0
-2.1 8.9 -1.9 -2 0 0
-1.9 -1.9 10.8 0 0 0
2 -2 0 33.5 0 0
0 0 0 0 33.5 4
0 0 0 0 4 21.9
Shear Modulus GV
39 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Zn As Yb_2
Final Energy/Atom
-3.3673 eV
Corrected Energy
-16.8365 eV
-16.8365 eV = -16.8365 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88231

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)